add posex_set
Browse filesThis view is limited to 50 files because it contains too many changes.
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- posex_set/astex_diverse_set/1G9V_RQ3/1G9V_RQ3.json +34 -0
- posex_set/astex_diverse_set/1G9V_RQ3/1G9V_RQ3_ligand.sdf +57 -0
- posex_set/astex_diverse_set/1G9V_RQ3/1G9V_RQ3_ligand_start_conf.sdf +103 -0
- posex_set/astex_diverse_set/1G9V_RQ3/1G9V_RQ3_ligands.sdf +114 -0
- posex_set/astex_diverse_set/1G9V_RQ3/1G9V_RQ3_protein.pdb +0 -0
- posex_set/astex_diverse_set/1GKC_NFH/1GKC_NFH.json +22 -0
- posex_set/astex_diverse_set/1GKC_NFH/1GKC_NFH_ligand.sdf +49 -0
- posex_set/astex_diverse_set/1GKC_NFH/1GKC_NFH_ligand_start_conf.sdf +107 -0
- posex_set/astex_diverse_set/1GKC_NFH/1GKC_NFH_ligands.sdf +98 -0
- posex_set/astex_diverse_set/1GKC_NFH/1GKC_NFH_protein.pdb +0 -0
- posex_set/astex_diverse_set/1GM8_SOX/1GM8_SOX.json +28 -0
- posex_set/astex_diverse_set/1GM8_SOX/1GM8_SOX_ligand.sdf +56 -0
- posex_set/astex_diverse_set/1GM8_SOX/1GM8_SOX_ligand_start_conf.sdf +96 -0
- posex_set/astex_diverse_set/1GM8_SOX/1GM8_SOX_ligands.sdf +56 -0
- posex_set/astex_diverse_set/1GM8_SOX/1GM8_SOX_protein.pdb +0 -0
- posex_set/astex_diverse_set/1GPK_HUP/1GPK_HUP.json +25 -0
- posex_set/astex_diverse_set/1GPK_HUP/1GPK_HUP_ligand.sdf +44 -0
- posex_set/astex_diverse_set/1GPK_HUP/1GPK_HUP_ligand_start_conf.sdf +80 -0
- posex_set/astex_diverse_set/1GPK_HUP/1GPK_HUP_ligands.sdf +44 -0
- posex_set/astex_diverse_set/1GPK_HUP/1GPK_HUP_protein.pdb +0 -0
- posex_set/astex_diverse_set/1HNN_SKF/1HNN_SKF.json +22 -0
- posex_set/astex_diverse_set/1HNN_SKF/1HNN_SKF_ligand.sdf +35 -0
- posex_set/astex_diverse_set/1HNN_SKF/1HNN_SKF_ligand_start_conf.sdf +59 -0
- posex_set/astex_diverse_set/1HNN_SKF/1HNN_SKF_ligands.sdf +70 -0
- posex_set/astex_diverse_set/1HNN_SKF/1HNN_SKF_protein.pdb +0 -0
- posex_set/astex_diverse_set/1HP0_AD3/1HP0_AD3.json +25 -0
- posex_set/astex_diverse_set/1HP0_AD3/1HP0_AD3_ligand.sdf +46 -0
- posex_set/astex_diverse_set/1HP0_AD3/1HP0_AD3_ligand_start_conf.sdf +74 -0
- posex_set/astex_diverse_set/1HP0_AD3/1HP0_AD3_ligands.sdf +92 -0
- posex_set/astex_diverse_set/1HP0_AD3/1HP0_AD3_protein.pdb +0 -0
- posex_set/astex_diverse_set/1HQ2_PH2/1HQ2_PH2.json +22 -0
- posex_set/astex_diverse_set/1HQ2_PH2/1HQ2_PH2_ligand.sdf +35 -0
- posex_set/astex_diverse_set/1HQ2_PH2/1HQ2_PH2_ligand_start_conf.sdf +53 -0
- posex_set/astex_diverse_set/1HQ2_PH2/1HQ2_PH2_ligands.sdf +35 -0
- posex_set/astex_diverse_set/1HQ2_PH2/1HQ2_PH2_protein.pdb +0 -0
- posex_set/astex_diverse_set/1HVY_D16/1HVY_D16.json +31 -0
- posex_set/astex_diverse_set/1HVY_D16/1HVY_D16_ligand.sdf +72 -0
- posex_set/astex_diverse_set/1HVY_D16/1HVY_D16_ligand_start_conf.sdf +116 -0
- posex_set/astex_diverse_set/1HVY_D16/1HVY_D16_ligands.sdf +288 -0
- posex_set/astex_diverse_set/1HVY_D16/1HVY_D16_protein.pdb +0 -0
- posex_set/astex_diverse_set/1HWI_115/1HWI_115.json +27 -0
- posex_set/astex_diverse_set/1HWI_115/1HWI_115_ligand.sdf +68 -0
- posex_set/astex_diverse_set/1HWI_115/1HWI_115_ligand_start_conf.sdf +120 -0
- posex_set/astex_diverse_set/1HWI_115/1HWI_115_ligands.sdf +272 -0
- posex_set/astex_diverse_set/1HWI_115/1HWI_115_protein.pdb +0 -0
- posex_set/astex_diverse_set/1HWW_SWA/1HWW_SWA.json +22 -0
- posex_set/astex_diverse_set/1HWW_SWA/1HWW_SWA_ligand.sdf +31 -0
- posex_set/astex_diverse_set/1HWW_SWA/1HWW_SWA_ligand_start_conf.sdf +61 -0
- posex_set/astex_diverse_set/1HWW_SWA/1HWW_SWA_ligands.sdf +31 -0
- posex_set/astex_diverse_set/1HWW_SWA/1HWW_SWA_protein.pdb +0 -0
posex_set/astex_diverse_set/1G9V_RQ3/1G9V_RQ3.json
ADDED
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@@ -0,0 +1,34 @@
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{
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"sequences": [
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{
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"protein": {
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"id": [
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| 6 |
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"AA",
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| 7 |
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"CB"
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| 8 |
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],
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| 9 |
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"sequence": "VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR"
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}
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},
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{
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"protein": {
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"id": [
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| 15 |
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"BA",
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| 16 |
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"DB"
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| 17 |
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],
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| 18 |
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"sequence": "VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH"
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| 19 |
+
}
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| 20 |
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},
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| 21 |
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{
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| 22 |
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"ligand": {
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| 23 |
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"id": "Z",
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| 24 |
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"smiles": "Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1"
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| 25 |
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}
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| 26 |
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}
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| 27 |
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],
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| 28 |
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"name": "1G9V_RQ3",
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| 29 |
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"modelSeeds": [
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42
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| 31 |
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],
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| 32 |
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"dialect": "alphafold3",
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| 33 |
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"version": 1
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| 34 |
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}
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posex_set/astex_diverse_set/1G9V_RQ3/1G9V_RQ3_ligand.sdf
ADDED
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@@ -0,0 +1,57 @@
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| 1 |
+
1G9V_RQ3_F
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| 2 |
+
RDKit 3D
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| 3 |
+
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| 4 |
+
25 26 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
16.1500 22.3350 42.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
15.3160 21.8930 41.9800 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
16.9980 23.2070 42.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
16.1410 21.7710 44.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
15.1160 22.5540 45.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 10 |
+
17.5310 21.9290 44.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
15.7170 20.3840 44.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
16.5230 19.2430 43.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 13 |
+
16.2460 17.9700 44.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 14 |
+
16.9520 16.8770 43.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
17.9400 17.0290 42.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
17.5250 19.4050 42.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
18.2350 18.2860 42.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
18.6450 15.8760 42.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
17.8550 15.0410 41.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
16.7450 15.4130 40.8360 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
18.2860 13.8040 41.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
17.7310 12.8920 40.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
16.3370 12.7960 39.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
15.7870 11.7440 39.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
16.6210 10.7910 38.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
18.5490 11.9350 39.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
18.0040 10.8950 38.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 28 |
+
14.3030 11.6400 39.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 29 |
+
18.9090 9.8760 38.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 30 |
+
1 2 1 0
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| 31 |
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1 3 2 0
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| 32 |
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1 4 1 0
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| 33 |
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4 5 1 0
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| 34 |
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4 6 1 0
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| 35 |
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4 7 1 0
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| 36 |
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7 8 1 0
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| 37 |
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8 9 2 0
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| 38 |
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8 12 1 0
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| 39 |
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9 10 1 0
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| 40 |
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10 11 2 0
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| 41 |
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11 13 1 0
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| 42 |
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11 14 1 0
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| 43 |
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12 13 2 0
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| 44 |
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14 15 1 0
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| 45 |
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15 16 2 0
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| 46 |
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15 17 1 0
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| 47 |
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17 18 1 0
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| 48 |
+
18 19 2 0
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| 49 |
+
18 22 1 0
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| 50 |
+
19 20 1 0
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| 51 |
+
20 21 2 0
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| 52 |
+
20 24 1 0
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| 53 |
+
21 23 1 0
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| 54 |
+
22 23 2 0
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| 55 |
+
23 25 1 0
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| 56 |
+
M END
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| 57 |
+
$$$$
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posex_set/astex_diverse_set/1G9V_RQ3/1G9V_RQ3_ligand_start_conf.sdf
ADDED
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| 1 |
+
1G9V_RQ3_F
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| 2 |
+
RDKit 3D
|
| 3 |
+
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| 4 |
+
48 49 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.6713 -1.3116 1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
6.2860 -2.3652 2.2090 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
7.9259 -1.1015 1.3165 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
5.7182 -0.4529 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
5.9100 -0.5223 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
5.9238 0.9994 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
4.4040 -0.8965 0.9633 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.2751 -0.2995 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.5907 0.7328 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.4660 1.3160 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.0053 0.8347 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.7705 -0.7467 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.6559 -0.1981 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-0.1986 1.4602 -1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.4474 0.8031 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.3744 -0.1797 -0.0600 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.7407 1.2067 -1.2536 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.9353 0.5816 -0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-4.5783 1.0173 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-5.7490 0.4490 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-6.2965 -0.6167 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-4.4973 -0.4684 -1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-5.6721 -1.0707 -1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-6.4616 0.9021 1.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-6.2695 -2.1959 -1.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
6.9040 -3.1513 2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
5.6746 -1.5185 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
5.2326 0.2648 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.9403 -0.1877 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
5.9099 1.1117 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
5.1090 1.5740 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
6.9081 1.3092 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
2.9549 1.1066 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
0.9377 2.1417 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 39 |
+
3.2554 -1.5660 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 40 |
+
1.2457 -0.5330 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-0.2057 2.5267 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 42 |
+
-0.0765 1.4537 -2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 43 |
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-2.8114 2.0273 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 44 |
+
-4.1739 1.8434 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 45 |
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-7.2187 -1.0595 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 46 |
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-3.9972 -0.8117 -2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 47 |
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-5.9896 0.3810 2.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 48 |
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-6.1991 1.9890 2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 49 |
+
-7.5430 0.7645 1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 50 |
+
-5.5119 -2.6550 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 51 |
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-6.6107 -3.0147 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 52 |
+
-7.1164 -1.8733 -2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 53 |
+
1 2 1 0
|
| 54 |
+
1 3 2 0
|
| 55 |
+
1 4 1 0
|
| 56 |
+
4 5 1 0
|
| 57 |
+
4 6 1 0
|
| 58 |
+
4 7 1 0
|
| 59 |
+
7 8 1 0
|
| 60 |
+
8 9 2 0
|
| 61 |
+
8 12 1 0
|
| 62 |
+
9 10 1 0
|
| 63 |
+
10 11 2 0
|
| 64 |
+
11 13 1 0
|
| 65 |
+
11 14 1 0
|
| 66 |
+
12 13 2 0
|
| 67 |
+
14 15 1 0
|
| 68 |
+
15 16 2 0
|
| 69 |
+
15 17 1 0
|
| 70 |
+
17 18 1 0
|
| 71 |
+
18 19 2 0
|
| 72 |
+
18 22 1 0
|
| 73 |
+
19 20 1 0
|
| 74 |
+
20 21 2 0
|
| 75 |
+
20 24 1 0
|
| 76 |
+
21 23 1 0
|
| 77 |
+
22 23 2 0
|
| 78 |
+
23 25 1 0
|
| 79 |
+
2 26 1 0
|
| 80 |
+
5 27 1 0
|
| 81 |
+
5 28 1 0
|
| 82 |
+
5 29 1 0
|
| 83 |
+
6 30 1 0
|
| 84 |
+
6 31 1 0
|
| 85 |
+
6 32 1 0
|
| 86 |
+
9 33 1 0
|
| 87 |
+
10 34 1 0
|
| 88 |
+
12 35 1 0
|
| 89 |
+
13 36 1 0
|
| 90 |
+
14 37 1 0
|
| 91 |
+
14 38 1 0
|
| 92 |
+
17 39 1 0
|
| 93 |
+
19 40 1 0
|
| 94 |
+
21 41 1 0
|
| 95 |
+
22 42 1 0
|
| 96 |
+
24 43 1 0
|
| 97 |
+
24 44 1 0
|
| 98 |
+
24 45 1 0
|
| 99 |
+
25 46 1 0
|
| 100 |
+
25 47 1 0
|
| 101 |
+
25 48 1 0
|
| 102 |
+
M END
|
| 103 |
+
$$$$
|
posex_set/astex_diverse_set/1G9V_RQ3/1G9V_RQ3_ligands.sdf
ADDED
|
@@ -0,0 +1,114 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1G9V_RQ3_F
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
25 26 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
16.1500 22.3350 42.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
15.3160 21.8930 41.9800 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
16.9980 23.2070 42.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
16.1410 21.7710 44.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
15.1160 22.5540 45.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
17.5310 21.9290 44.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
15.7170 20.3840 44.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
16.5230 19.2430 43.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
16.2460 17.9700 44.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
16.9520 16.8770 43.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
17.9400 17.0290 42.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
17.5250 19.4050 42.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
18.2350 18.2860 42.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
18.6450 15.8760 42.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
17.8550 15.0410 41.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
16.7450 15.4130 40.8360 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
18.2860 13.8040 41.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
17.7310 12.8920 40.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
16.3370 12.7960 39.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
15.7870 11.7440 39.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
16.6210 10.7910 38.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
18.5490 11.9350 39.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
18.0040 10.8950 38.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
14.3030 11.6400 39.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
18.9090 9.8760 38.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1 2 1 0
|
| 31 |
+
1 3 2 0
|
| 32 |
+
1 4 1 0
|
| 33 |
+
4 5 1 0
|
| 34 |
+
4 6 1 0
|
| 35 |
+
4 7 1 0
|
| 36 |
+
7 8 1 0
|
| 37 |
+
8 9 2 0
|
| 38 |
+
8 12 1 0
|
| 39 |
+
9 10 1 0
|
| 40 |
+
10 11 2 0
|
| 41 |
+
11 13 1 0
|
| 42 |
+
11 14 1 0
|
| 43 |
+
12 13 2 0
|
| 44 |
+
14 15 1 0
|
| 45 |
+
15 16 2 0
|
| 46 |
+
15 17 1 0
|
| 47 |
+
17 18 1 0
|
| 48 |
+
18 19 2 0
|
| 49 |
+
18 22 1 0
|
| 50 |
+
19 20 1 0
|
| 51 |
+
20 21 2 0
|
| 52 |
+
20 24 1 0
|
| 53 |
+
21 23 1 0
|
| 54 |
+
22 23 2 0
|
| 55 |
+
23 25 1 0
|
| 56 |
+
M END
|
| 57 |
+
$$$$
|
| 58 |
+
1G9V_RQ3_J
|
| 59 |
+
RDKit 3D
|
| 60 |
+
|
| 61 |
+
25 26 0 0 0 0 0 0 0 0999 V2000
|
| 62 |
+
7.5450 23.1120 35.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
8.1960 22.5490 36.1560 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
6.8530 24.1230 35.4790 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
7.4260 22.4060 33.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
8.6850 22.7030 33.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
6.1820 22.8940 33.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
7.3680 20.9850 34.1730 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
6.2880 20.2740 34.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
5.3830 20.9360 35.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
4.3900 20.2030 36.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
4.3150 18.8090 36.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
6.1970 18.8990 34.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
5.2210 18.1720 35.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
3.2650 17.9910 36.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
3.7750 17.1770 38.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
+
4.7180 17.5900 38.8990 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
3.0120 16.1450 38.5760 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 79 |
+
3.2430 15.2630 39.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 80 |
+
4.5270 14.7620 39.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 81 |
+
4.7140 13.7260 40.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 82 |
+
3.6260 13.1880 41.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 83 |
+
2.1590 14.7170 40.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 84 |
+
2.3500 13.6800 41.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 85 |
+
6.0960 13.1940 41.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 86 |
+
1.1800 13.0990 41.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 87 |
+
1 2 1 0
|
| 88 |
+
1 3 2 0
|
| 89 |
+
1 4 1 0
|
| 90 |
+
4 5 1 0
|
| 91 |
+
4 6 1 0
|
| 92 |
+
4 7 1 0
|
| 93 |
+
7 8 1 0
|
| 94 |
+
8 9 2 0
|
| 95 |
+
8 12 1 0
|
| 96 |
+
9 10 1 0
|
| 97 |
+
10 11 2 0
|
| 98 |
+
11 13 1 0
|
| 99 |
+
11 14 1 0
|
| 100 |
+
12 13 2 0
|
| 101 |
+
14 15 1 0
|
| 102 |
+
15 16 2 0
|
| 103 |
+
15 17 1 0
|
| 104 |
+
17 18 1 0
|
| 105 |
+
18 19 2 0
|
| 106 |
+
18 22 1 0
|
| 107 |
+
19 20 1 0
|
| 108 |
+
20 21 2 0
|
| 109 |
+
20 24 1 0
|
| 110 |
+
21 23 1 0
|
| 111 |
+
22 23 2 0
|
| 112 |
+
23 25 1 0
|
| 113 |
+
M END
|
| 114 |
+
$$$$
|
posex_set/astex_diverse_set/1G9V_RQ3/1G9V_RQ3_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
posex_set/astex_diverse_set/1GKC_NFH/1GKC_NFH.json
ADDED
|
@@ -0,0 +1,22 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"sequences": [
|
| 3 |
+
{
|
| 4 |
+
"protein": {
|
| 5 |
+
"id": "AA",
|
| 6 |
+
"sequence": "MFQTFEGDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFDDDELWSLGKGQGYSLFLVAAHEFGHALGLDHSSVPEALMYPMYRFTEGPPLHKDDVNGIRHLY"
|
| 7 |
+
}
|
| 8 |
+
},
|
| 9 |
+
{
|
| 10 |
+
"ligand": {
|
| 11 |
+
"id": "Z",
|
| 12 |
+
"smiles": "CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)CN(O)C=O)C(C)(C)C"
|
| 13 |
+
}
|
| 14 |
+
}
|
| 15 |
+
],
|
| 16 |
+
"name": "1GKC_NFH",
|
| 17 |
+
"modelSeeds": [
|
| 18 |
+
42
|
| 19 |
+
],
|
| 20 |
+
"dialect": "alphafold3",
|
| 21 |
+
"version": 1
|
| 22 |
+
}
|
posex_set/astex_diverse_set/1GKC_NFH/1GKC_NFH_ligand.sdf
ADDED
|
@@ -0,0 +1,49 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1GKC_NFH_G
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
22 21 0 0 1 0 0 0 0 0999 V2000
|
| 5 |
+
66.2740 30.1870 117.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
65.3230 29.1400 114.0740 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
66.8820 29.1800 118.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
66.4910 31.8470 120.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
66.4500 31.4280 118.1310 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
65.4060 32.4680 120.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
67.0030 31.1960 121.6670 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
65.2680 30.0260 116.4520 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 13 |
+
64.0190 29.1340 116.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
63.0380 29.6080 117.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
64.8510 27.9580 113.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
64.2130 27.7930 112.6890 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
66.0930 29.3440 115.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
65.0830 30.1770 113.3580 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
67.3890 31.7540 119.2710 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
68.2790 33.0670 118.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
62.2950 30.8850 117.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
61.9510 28.5640 118.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
69.2630 33.4070 120.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
69.1190 32.8830 117.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
67.4240 34.3730 118.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
66.3500 31.1370 122.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
1 8 1 0
|
| 28 |
+
1 3 2 0
|
| 29 |
+
1 5 1 0
|
| 30 |
+
2 14 1 0
|
| 31 |
+
2 11 1 0
|
| 32 |
+
2 13 1 0
|
| 33 |
+
4 15 1 0
|
| 34 |
+
4 6 2 0
|
| 35 |
+
4 7 1 0
|
| 36 |
+
15 5 1 6
|
| 37 |
+
7 22 1 0
|
| 38 |
+
8 13 1 6
|
| 39 |
+
8 9 1 0
|
| 40 |
+
9 10 1 0
|
| 41 |
+
10 17 1 0
|
| 42 |
+
10 18 1 0
|
| 43 |
+
11 12 2 0
|
| 44 |
+
15 16 1 0
|
| 45 |
+
16 20 1 0
|
| 46 |
+
16 19 1 0
|
| 47 |
+
16 21 1 0
|
| 48 |
+
M END
|
| 49 |
+
$$$$
|
posex_set/astex_diverse_set/1GKC_NFH/1GKC_NFH_ligand_start_conf.sdf
ADDED
|
@@ -0,0 +1,107 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1GKC_NFH_G
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
51 50 0 0 1 0 0 0 0 0999 V2000
|
| 5 |
+
-0.3284 -0.7693 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.4871 1.2788 2.1344 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.3591 -1.4917 -1.1047 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
3.0638 -1.2201 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.9138 -0.2159 0.2740 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
4.1699 -1.6153 -0.1668 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.8370 -1.4603 1.6971 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.5362 -0.5003 0.6723 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.8351 -0.8681 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-3.3750 -0.3091 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-3.5286 2.0619 1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-4.5288 2.4347 2.3096 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-1.4032 0.8367 1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.5487 0.9375 3.4356 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
2.0741 -0.5448 -0.5669 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
2.6609 0.7516 -1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.6508 -0.4897 -2.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-4.7240 -1.0596 -1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
3.9615 0.4374 -1.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1.7550 1.5353 -1.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.9920 1.5800 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
3.8481 -2.1301 2.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
1.1138 0.3976 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1.9311 -1.1471 2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-1.4464 -1.2321 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.5876 -0.8291 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-2.7816 -2.0058 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-3.7319 0.7525 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.5961 2.4179 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-0.5174 0.7788 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-1.1094 1.6219 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-2.0361 1.6173 3.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
1.8146 -1.1971 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-2.4707 -1.5396 -2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-1.7824 0.1355 -2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-3.3957 -0.1215 -3.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-4.4532 -2.1362 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-5.3521 -0.8202 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-5.1351 -0.7329 -2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
3.8710 -0.5759 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
4.7882 0.4847 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
4.0916 1.2095 -2.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
0.7847 1.0338 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
1.4962 2.5336 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
2.2284 1.6835 -2.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
3.1912 0.8704 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
2.0852 2.1988 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
3.8373 2.2608 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
4.5083 -2.7531 1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
4.3856 -1.3276 3.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
3.2975 -2.7577 3.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
1 8 1 0
|
| 57 |
+
1 3 2 0
|
| 58 |
+
1 5 1 0
|
| 59 |
+
2 14 1 0
|
| 60 |
+
2 11 1 0
|
| 61 |
+
2 13 1 0
|
| 62 |
+
4 15 1 0
|
| 63 |
+
4 6 2 0
|
| 64 |
+
4 7 1 0
|
| 65 |
+
15 5 1 0
|
| 66 |
+
7 22 1 0
|
| 67 |
+
8 13 1 0
|
| 68 |
+
8 9 1 0
|
| 69 |
+
9 10 1 0
|
| 70 |
+
10 17 1 0
|
| 71 |
+
10 18 1 0
|
| 72 |
+
11 12 2 0
|
| 73 |
+
15 16 1 0
|
| 74 |
+
16 20 1 0
|
| 75 |
+
16 19 1 0
|
| 76 |
+
16 21 1 0
|
| 77 |
+
5 23 1 0
|
| 78 |
+
7 24 1 0
|
| 79 |
+
8 25 1 1
|
| 80 |
+
9 26 1 0
|
| 81 |
+
9 27 1 0
|
| 82 |
+
10 28 1 0
|
| 83 |
+
11 29 1 0
|
| 84 |
+
13 30 1 0
|
| 85 |
+
13 31 1 0
|
| 86 |
+
14 32 1 0
|
| 87 |
+
15 33 1 6
|
| 88 |
+
17 34 1 0
|
| 89 |
+
17 35 1 0
|
| 90 |
+
17 36 1 0
|
| 91 |
+
18 37 1 0
|
| 92 |
+
18 38 1 0
|
| 93 |
+
18 39 1 0
|
| 94 |
+
19 40 1 0
|
| 95 |
+
19 41 1 0
|
| 96 |
+
19 42 1 0
|
| 97 |
+
20 43 1 0
|
| 98 |
+
20 44 1 0
|
| 99 |
+
20 45 1 0
|
| 100 |
+
21 46 1 0
|
| 101 |
+
21 47 1 0
|
| 102 |
+
21 48 1 0
|
| 103 |
+
22 49 1 0
|
| 104 |
+
22 50 1 0
|
| 105 |
+
22 51 1 0
|
| 106 |
+
M END
|
| 107 |
+
$$$$
|
posex_set/astex_diverse_set/1GKC_NFH/1GKC_NFH_ligands.sdf
ADDED
|
@@ -0,0 +1,98 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1GKC_NFH_G
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
22 21 0 0 1 0 0 0 0 0999 V2000
|
| 5 |
+
66.2740 30.1870 117.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
65.3230 29.1400 114.0740 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
66.8820 29.1800 118.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
66.4910 31.8470 120.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
66.4500 31.4280 118.1310 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
65.4060 32.4680 120.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
67.0030 31.1960 121.6670 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
65.2680 30.0260 116.4520 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 13 |
+
64.0190 29.1340 116.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
63.0380 29.6080 117.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
64.8510 27.9580 113.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
64.2130 27.7930 112.6890 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
66.0930 29.3440 115.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
65.0830 30.1770 113.3580 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
67.3890 31.7540 119.2710 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
68.2790 33.0670 118.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
62.2950 30.8850 117.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
61.9510 28.5640 118.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
69.2630 33.4070 120.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
69.1190 32.8830 117.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
67.4240 34.3730 118.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
66.3500 31.1370 122.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
1 8 1 0
|
| 28 |
+
1 3 2 0
|
| 29 |
+
1 5 1 0
|
| 30 |
+
2 14 1 0
|
| 31 |
+
2 11 1 0
|
| 32 |
+
2 13 1 0
|
| 33 |
+
4 15 1 0
|
| 34 |
+
4 6 2 0
|
| 35 |
+
4 7 1 0
|
| 36 |
+
15 5 1 6
|
| 37 |
+
7 22 1 0
|
| 38 |
+
8 13 1 6
|
| 39 |
+
8 9 1 0
|
| 40 |
+
9 10 1 0
|
| 41 |
+
10 17 1 0
|
| 42 |
+
10 18 1 0
|
| 43 |
+
11 12 2 0
|
| 44 |
+
15 16 1 0
|
| 45 |
+
16 20 1 0
|
| 46 |
+
16 19 1 0
|
| 47 |
+
16 21 1 0
|
| 48 |
+
M END
|
| 49 |
+
$$$$
|
| 50 |
+
1GKC_NFH_P
|
| 51 |
+
RDKit 3D
|
| 52 |
+
|
| 53 |
+
22 21 0 0 1 0 0 0 0 0999 V2000
|
| 54 |
+
41.1030 13.8520 141.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
41.8940 15.3460 145.4410 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
42.0490 13.0510 141.7320 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
39.7890 13.2410 138.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
39.9100 13.7310 141.3120 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
39.4140 14.4010 138.5500 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
40.4160 12.3930 137.9810 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
41.2870 15.0470 142.9440 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 62 |
+
42.3950 16.0880 142.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
42.2020 16.8920 141.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
43.1010 15.5780 145.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
43.3040 16.3430 146.8650 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
41.6740 14.3840 144.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
40.8780 16.0030 145.9170 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
39.5580 12.6360 140.3070 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 69 |
+
38.0640 12.0680 140.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
40.9880 17.8430 141.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
43.3970 17.8130 140.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
37.6710 10.9340 139.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
37.9180 11.5010 141.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
36.9360 13.1610 140.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
40.7520 12.7020 136.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
1 8 1 0
|
| 77 |
+
1 3 2 0
|
| 78 |
+
1 5 1 0
|
| 79 |
+
2 14 1 0
|
| 80 |
+
2 11 1 0
|
| 81 |
+
2 13 1 0
|
| 82 |
+
4 15 1 0
|
| 83 |
+
4 6 2 0
|
| 84 |
+
4 7 1 0
|
| 85 |
+
15 5 1 1
|
| 86 |
+
7 22 1 0
|
| 87 |
+
8 13 1 1
|
| 88 |
+
8 9 1 0
|
| 89 |
+
9 10 1 0
|
| 90 |
+
10 17 1 0
|
| 91 |
+
10 18 1 0
|
| 92 |
+
11 12 2 0
|
| 93 |
+
15 16 1 0
|
| 94 |
+
16 20 1 0
|
| 95 |
+
16 19 1 0
|
| 96 |
+
16 21 1 0
|
| 97 |
+
M END
|
| 98 |
+
$$$$
|
posex_set/astex_diverse_set/1GKC_NFH/1GKC_NFH_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
posex_set/astex_diverse_set/1GM8_SOX/1GM8_SOX.json
ADDED
|
@@ -0,0 +1,28 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"sequences": [
|
| 3 |
+
{
|
| 4 |
+
"protein": {
|
| 5 |
+
"id": "AA",
|
| 6 |
+
"sequence": "EQSSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQTA"
|
| 7 |
+
}
|
| 8 |
+
},
|
| 9 |
+
{
|
| 10 |
+
"protein": {
|
| 11 |
+
"id": "BA",
|
| 12 |
+
"sequence": "SNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKMLSREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVASLLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQSGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWANSPQKDYPASDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFLPTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVWLTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAVQGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAMALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAWDVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQEVLHVQR"
|
| 13 |
+
}
|
| 14 |
+
},
|
| 15 |
+
{
|
| 16 |
+
"ligand": {
|
| 17 |
+
"id": "Z",
|
| 18 |
+
"smiles": "CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2[S@H]1O"
|
| 19 |
+
}
|
| 20 |
+
}
|
| 21 |
+
],
|
| 22 |
+
"name": "1GM8_SOX",
|
| 23 |
+
"modelSeeds": [
|
| 24 |
+
42
|
| 25 |
+
],
|
| 26 |
+
"dialect": "alphafold3",
|
| 27 |
+
"version": 1
|
| 28 |
+
}
|
posex_set/astex_diverse_set/1GM8_SOX/1GM8_SOX_ligand.sdf
ADDED
|
@@ -0,0 +1,56 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1GM8_SOX_D
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
24 26 0 0 1 0 0 0 0 0999 V2000
|
| 5 |
+
11.7930 -2.1560 2.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
12.8370 -2.6800 2.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
13.1500 -3.9790 2.7790 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
12.3530 -5.0080 3.3790 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 9 |
+
12.1060 -6.2040 2.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
12.4880 -6.2830 1.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
11.4180 -7.1670 3.1260 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
13.1470 -5.3640 4.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
14.0770 -6.6000 4.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
12.2410 -5.6410 5.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
14.1410 -3.8690 5.0030 S 0 0 1 0 0 0 0 0 0 0 0 0
|
| 16 |
+
14.4550 -3.5580 3.2470 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 17 |
+
14.2560 -2.1940 2.5600 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
14.3180 -0.9860 3.3330 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
14.9890 0.1200 2.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
15.6650 0.3130 1.9230 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
14.9000 1.2820 3.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
16.3010 1.7990 4.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
16.8270 2.9210 3.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
18.0650 3.4310 4.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
18.8150 2.7570 4.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
18.3160 1.6020 5.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
17.0490 1.1580 5.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
13.2820 -2.7090 5.3380 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
1 2 2 0
|
| 30 |
+
2 3 1 0
|
| 31 |
+
2 13 1 0
|
| 32 |
+
3 4 1 0
|
| 33 |
+
12 3 1 6
|
| 34 |
+
4 5 1 6
|
| 35 |
+
4 8 1 0
|
| 36 |
+
5 6 2 0
|
| 37 |
+
5 7 1 0
|
| 38 |
+
8 9 1 0
|
| 39 |
+
8 10 1 0
|
| 40 |
+
8 11 1 0
|
| 41 |
+
11 12 1 0
|
| 42 |
+
11 24 1 6
|
| 43 |
+
12 13 1 0
|
| 44 |
+
13 14 1 1
|
| 45 |
+
14 15 1 0
|
| 46 |
+
15 16 2 0
|
| 47 |
+
15 17 1 0
|
| 48 |
+
17 18 1 0
|
| 49 |
+
18 19 2 0
|
| 50 |
+
18 23 1 0
|
| 51 |
+
19 20 1 0
|
| 52 |
+
20 21 2 0
|
| 53 |
+
21 22 1 0
|
| 54 |
+
22 23 2 0
|
| 55 |
+
M END
|
| 56 |
+
$$$$
|
posex_set/astex_diverse_set/1GM8_SOX/1GM8_SOX_ligand_start_conf.sdf
ADDED
|
@@ -0,0 +1,96 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1GM8_SOX_D
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
44 46 0 0 1 0 0 0 0 0999 V2000
|
| 5 |
+
-0.6752 -3.2338 1.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.9207 -2.0221 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.9253 -1.1779 0.3748 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.0032 -0.7484 -0.4119 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-4.1487 -1.7166 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.0280 -2.7148 0.4815 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-5.3454 -1.5304 -0.9361 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.4655 0.6078 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.8668 1.3776 -1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-4.5511 0.6437 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-1.9527 1.3189 0.6557 S 0 0 1 0 0 4 0 0 0 0 0 0
|
| 16 |
+
-1.4333 -0.2256 1.3578 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-0.0971 -0.7737 1.0665 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
0.5292 -0.4210 -0.1714 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.9463 -0.3020 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
2.6111 -0.5111 0.8668 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
2.6952 0.0561 -1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
4.1511 0.1066 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.9669 -1.0045 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
6.3257 -0.9540 -1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
6.9002 0.2241 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
6.1114 1.3442 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
4.7573 1.2771 -0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-0.9549 1.8932 -0.5605 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-2.8004 -0.7707 -1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-6.0039 -2.2911 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-3.7396 2.4545 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-3.2484 1.1290 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-4.9247 1.1420 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-5.5640 0.7176 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.3753 1.4696 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-4.5610 -0.2970 1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-2.2749 2.2748 1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-1.7605 -0.3689 2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
0.5984 -0.9221 1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.0240 -0.2455 -1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
2.5031 -0.6618 -2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
2.3348 1.0510 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
4.5014 -1.9233 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
6.9237 -1.8414 -1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
7.9802 0.2673 -0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
6.5635 2.2611 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
4.1559 2.1657 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-0.9589 2.8757 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
1 2 2 0
|
| 50 |
+
2 3 1 0
|
| 51 |
+
2 13 1 0
|
| 52 |
+
3 4 1 0
|
| 53 |
+
12 3 1 0
|
| 54 |
+
4 5 1 0
|
| 55 |
+
4 8 1 0
|
| 56 |
+
5 6 2 0
|
| 57 |
+
5 7 1 0
|
| 58 |
+
8 9 1 0
|
| 59 |
+
8 10 1 0
|
| 60 |
+
8 11 1 0
|
| 61 |
+
11 12 1 0
|
| 62 |
+
11 24 1 0
|
| 63 |
+
12 13 1 0
|
| 64 |
+
13 14 1 0
|
| 65 |
+
14 15 1 0
|
| 66 |
+
15 16 2 0
|
| 67 |
+
15 17 1 0
|
| 68 |
+
17 18 1 0
|
| 69 |
+
18 19 2 0
|
| 70 |
+
18 23 1 0
|
| 71 |
+
19 20 1 0
|
| 72 |
+
20 21 2 0
|
| 73 |
+
21 22 1 0
|
| 74 |
+
22 23 2 0
|
| 75 |
+
4 25 1 6
|
| 76 |
+
7 26 1 0
|
| 77 |
+
9 27 1 0
|
| 78 |
+
9 28 1 0
|
| 79 |
+
9 29 1 0
|
| 80 |
+
10 30 1 0
|
| 81 |
+
10 31 1 0
|
| 82 |
+
10 32 1 0
|
| 83 |
+
11 33 1 1
|
| 84 |
+
12 34 1 1
|
| 85 |
+
13 35 1 1
|
| 86 |
+
14 36 1 0
|
| 87 |
+
17 37 1 0
|
| 88 |
+
17 38 1 0
|
| 89 |
+
19 39 1 0
|
| 90 |
+
20 40 1 0
|
| 91 |
+
21 41 1 0
|
| 92 |
+
22 42 1 0
|
| 93 |
+
23 43 1 0
|
| 94 |
+
24 44 1 0
|
| 95 |
+
M END
|
| 96 |
+
$$$$
|
posex_set/astex_diverse_set/1GM8_SOX/1GM8_SOX_ligands.sdf
ADDED
|
@@ -0,0 +1,56 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1GM8_SOX_D
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
24 26 0 0 1 0 0 0 0 0999 V2000
|
| 5 |
+
11.7930 -2.1560 2.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
12.8370 -2.6800 2.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
13.1500 -3.9790 2.7790 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
12.3530 -5.0080 3.3790 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 9 |
+
12.1060 -6.2040 2.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
12.4880 -6.2830 1.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
11.4180 -7.1670 3.1260 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
13.1470 -5.3640 4.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
14.0770 -6.6000 4.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
12.2410 -5.6410 5.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
14.1410 -3.8690 5.0030 S 0 0 1 0 0 0 0 0 0 0 0 0
|
| 16 |
+
14.4550 -3.5580 3.2470 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 17 |
+
14.2560 -2.1940 2.5600 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
14.3180 -0.9860 3.3330 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
14.9890 0.1200 2.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
15.6650 0.3130 1.9230 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
14.9000 1.2820 3.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
16.3010 1.7990 4.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
16.8270 2.9210 3.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
18.0650 3.4310 4.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
18.8150 2.7570 4.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
18.3160 1.6020 5.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
17.0490 1.1580 5.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
13.2820 -2.7090 5.3380 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
1 2 2 0
|
| 30 |
+
2 3 1 0
|
| 31 |
+
2 13 1 0
|
| 32 |
+
3 4 1 0
|
| 33 |
+
12 3 1 6
|
| 34 |
+
4 5 1 6
|
| 35 |
+
4 8 1 0
|
| 36 |
+
5 6 2 0
|
| 37 |
+
5 7 1 0
|
| 38 |
+
8 9 1 0
|
| 39 |
+
8 10 1 0
|
| 40 |
+
8 11 1 0
|
| 41 |
+
11 12 1 0
|
| 42 |
+
11 24 1 6
|
| 43 |
+
12 13 1 0
|
| 44 |
+
13 14 1 1
|
| 45 |
+
14 15 1 0
|
| 46 |
+
15 16 2 0
|
| 47 |
+
15 17 1 0
|
| 48 |
+
17 18 1 0
|
| 49 |
+
18 19 2 0
|
| 50 |
+
18 23 1 0
|
| 51 |
+
19 20 1 0
|
| 52 |
+
20 21 2 0
|
| 53 |
+
21 22 1 0
|
| 54 |
+
22 23 2 0
|
| 55 |
+
M END
|
| 56 |
+
$$$$
|
posex_set/astex_diverse_set/1GM8_SOX/1GM8_SOX_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
posex_set/astex_diverse_set/1GPK_HUP/1GPK_HUP.json
ADDED
|
@@ -0,0 +1,25 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"sequences": [
|
| 3 |
+
{
|
| 4 |
+
"protein": {
|
| 5 |
+
"id": [
|
| 6 |
+
"AA",
|
| 7 |
+
"AB"
|
| 8 |
+
],
|
| 9 |
+
"sequence": "DDHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNATAC"
|
| 10 |
+
}
|
| 11 |
+
},
|
| 12 |
+
{
|
| 13 |
+
"ligand": {
|
| 14 |
+
"id": "Z",
|
| 15 |
+
"smiles": "C/C=C1\\[C@@H]2C=C(C)C[C@@]1(N)c1ccc(=O)[nH]c1C2"
|
| 16 |
+
}
|
| 17 |
+
}
|
| 18 |
+
],
|
| 19 |
+
"name": "1GPK_HUP",
|
| 20 |
+
"modelSeeds": [
|
| 21 |
+
42
|
| 22 |
+
],
|
| 23 |
+
"dialect": "alphafold3",
|
| 24 |
+
"version": 1
|
| 25 |
+
}
|
posex_set/astex_diverse_set/1GPK_HUP/1GPK_HUP_ligand.sdf
ADDED
|
@@ -0,0 +1,44 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1GPK_HUP_E
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
18 20 0 0 1 0 0 0 0 0999 V2000
|
| 5 |
+
0.7260 68.8480 60.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.2650 69.3310 59.5260 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
2.0070 68.2910 60.6140 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.0030 68.8250 61.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.5760 68.2720 62.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
1.9080 67.6940 62.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.6240 67.7230 61.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
4.0170 67.1690 61.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
4.6570 66.5980 62.9020 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 14 |
+
5.3760 67.6940 63.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.3520 63.5530 63.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.4630 64.6910 64.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.5630 65.9670 63.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.5690 67.0470 64.2830 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.5080 66.4560 65.1460 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
3.3210 68.1300 65.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
4.7650 68.3870 64.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
5.4530 69.4590 65.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
1 2 2 0
|
| 24 |
+
1 3 1 0
|
| 25 |
+
1 4 1 0
|
| 26 |
+
3 7 1 0
|
| 27 |
+
4 5 2 0
|
| 28 |
+
5 6 1 0
|
| 29 |
+
6 7 2 0
|
| 30 |
+
6 14 1 0
|
| 31 |
+
7 8 1 0
|
| 32 |
+
9 8 1 6
|
| 33 |
+
9 10 1 0
|
| 34 |
+
9 13 1 0
|
| 35 |
+
10 17 2 0
|
| 36 |
+
11 12 1 0
|
| 37 |
+
12 13 2 0
|
| 38 |
+
13 14 1 0
|
| 39 |
+
14 15 1 1
|
| 40 |
+
14 16 1 0
|
| 41 |
+
16 17 1 0
|
| 42 |
+
17 18 1 0
|
| 43 |
+
M END
|
| 44 |
+
$$$$
|
posex_set/astex_diverse_set/1GPK_HUP/1GPK_HUP_ligand_start_conf.sdf
ADDED
|
@@ -0,0 +1,80 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1GPK_HUP_E
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
36 38 0 0 1 0 0 0 0 0999 V2000
|
| 5 |
+
3.2083 -1.8065 -0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
4.1822 -2.4129 -1.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
2.3513 -1.0682 -1.4325 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
3.0313 -1.9152 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.9775 -1.2656 1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
1.1238 -0.5169 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.3017 -0.4098 -0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
0.4500 0.3614 -1.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-0.7851 0.9129 -1.1465 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-1.8448 -0.1508 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.9227 3.5732 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.4901 2.5577 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-0.4289 1.2895 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-0.0132 0.1779 1.1460 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.4136 0.6083 2.4381 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.1613 -0.8053 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.8625 -1.0127 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.6486 -2.2811 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.5342 -1.0186 -2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.7401 -2.5234 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.8379 -1.3526 2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.1242 -0.2742 -2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
1.0491 1.2093 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-1.1752 1.7672 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-2.6351 -0.2397 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-1.9564 3.3807 -0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-0.2286 3.5569 -1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-0.8836 4.5542 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-0.2250 2.8287 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
1.3318 1.0893 2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-0.2705 1.1981 2.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-0.7119 -1.7557 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-1.8573 -0.4350 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-3.2011 -2.5429 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-3.4015 -2.1843 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-1.9538 -3.0939 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
1 2 2 0
|
| 42 |
+
1 3 1 0
|
| 43 |
+
1 4 1 0
|
| 44 |
+
3 7 1 0
|
| 45 |
+
4 5 2 0
|
| 46 |
+
5 6 1 0
|
| 47 |
+
6 7 2 0
|
| 48 |
+
6 14 1 0
|
| 49 |
+
7 8 1 0
|
| 50 |
+
9 8 1 0
|
| 51 |
+
9 10 1 0
|
| 52 |
+
9 13 1 0
|
| 53 |
+
10 17 2 0
|
| 54 |
+
11 12 1 0
|
| 55 |
+
12 13 2 0
|
| 56 |
+
13 14 1 0
|
| 57 |
+
14 15 1 1
|
| 58 |
+
14 16 1 0
|
| 59 |
+
16 17 1 0
|
| 60 |
+
17 18 1 0
|
| 61 |
+
3 19 1 0
|
| 62 |
+
4 20 1 0
|
| 63 |
+
5 21 1 0
|
| 64 |
+
8 22 1 0
|
| 65 |
+
8 23 1 0
|
| 66 |
+
9 24 1 6
|
| 67 |
+
10 25 1 0
|
| 68 |
+
11 26 1 0
|
| 69 |
+
11 27 1 0
|
| 70 |
+
11 28 1 0
|
| 71 |
+
12 29 1 0
|
| 72 |
+
15 30 1 0
|
| 73 |
+
15 31 1 0
|
| 74 |
+
16 32 1 0
|
| 75 |
+
16 33 1 0
|
| 76 |
+
18 34 1 0
|
| 77 |
+
18 35 1 0
|
| 78 |
+
18 36 1 0
|
| 79 |
+
M END
|
| 80 |
+
$$$$
|
posex_set/astex_diverse_set/1GPK_HUP/1GPK_HUP_ligands.sdf
ADDED
|
@@ -0,0 +1,44 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1GPK_HUP_E
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
18 20 0 0 1 0 0 0 0 0999 V2000
|
| 5 |
+
0.7260 68.8480 60.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.2650 69.3310 59.5260 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
2.0070 68.2910 60.6140 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.0030 68.8250 61.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.5760 68.2720 62.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
1.9080 67.6940 62.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.6240 67.7230 61.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
4.0170 67.1690 61.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
4.6570 66.5980 62.9020 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 14 |
+
5.3760 67.6940 63.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.3520 63.5530 63.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.4630 64.6910 64.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.5630 65.9670 63.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.5690 67.0470 64.2830 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.5080 66.4560 65.1460 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
3.3210 68.1300 65.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
4.7650 68.3870 64.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
5.4530 69.4590 65.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
1 2 2 0
|
| 24 |
+
1 3 1 0
|
| 25 |
+
1 4 1 0
|
| 26 |
+
3 7 1 0
|
| 27 |
+
4 5 2 0
|
| 28 |
+
5 6 1 0
|
| 29 |
+
6 7 2 0
|
| 30 |
+
6 14 1 0
|
| 31 |
+
7 8 1 0
|
| 32 |
+
9 8 1 6
|
| 33 |
+
9 10 1 0
|
| 34 |
+
9 13 1 0
|
| 35 |
+
10 17 2 0
|
| 36 |
+
11 12 1 0
|
| 37 |
+
12 13 2 0
|
| 38 |
+
13 14 1 0
|
| 39 |
+
14 15 1 1
|
| 40 |
+
14 16 1 0
|
| 41 |
+
16 17 1 0
|
| 42 |
+
17 18 1 0
|
| 43 |
+
M END
|
| 44 |
+
$$$$
|
posex_set/astex_diverse_set/1GPK_HUP/1GPK_HUP_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
posex_set/astex_diverse_set/1HNN_SKF/1HNN_SKF.json
ADDED
|
@@ -0,0 +1,22 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"sequences": [
|
| 3 |
+
{
|
| 4 |
+
"protein": {
|
| 5 |
+
"id": "AA",
|
| 6 |
+
"sequence": "MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL"
|
| 7 |
+
}
|
| 8 |
+
},
|
| 9 |
+
{
|
| 10 |
+
"ligand": {
|
| 11 |
+
"id": "Z",
|
| 12 |
+
"smiles": "NS(=O)(=O)c1ccc2c(c1)CNCC2"
|
| 13 |
+
}
|
| 14 |
+
}
|
| 15 |
+
],
|
| 16 |
+
"name": "1HNN_SKF",
|
| 17 |
+
"modelSeeds": [
|
| 18 |
+
42
|
| 19 |
+
],
|
| 20 |
+
"dialect": "alphafold3",
|
| 21 |
+
"version": 1
|
| 22 |
+
}
|
posex_set/astex_diverse_set/1HNN_SKF/1HNN_SKF_ligand.sdf
ADDED
|
@@ -0,0 +1,35 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1HNN_SKF_D
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
14 15 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
28.3480 46.0370 16.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
27.8990 45.5320 15.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
27.8220 44.1470 15.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
28.1930 43.2860 16.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
27.2610 43.4900 13.8470 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
28.6420 43.7900 17.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
28.7200 45.1740 17.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
27.4850 44.4300 12.7700 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
25.8660 43.1330 13.8730 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
28.1050 42.1870 13.5730 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
28.9650 42.8430 18.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
29.2110 44.8480 20.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
29.4880 45.7050 18.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
29.7000 43.4830 19.8600 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1 2 2 0
|
| 20 |
+
1 7 1 0
|
| 21 |
+
2 3 1 0
|
| 22 |
+
3 4 2 0
|
| 23 |
+
3 5 1 0
|
| 24 |
+
4 6 1 0
|
| 25 |
+
5 8 2 0
|
| 26 |
+
5 9 2 0
|
| 27 |
+
5 10 1 0
|
| 28 |
+
6 7 2 0
|
| 29 |
+
6 11 1 0
|
| 30 |
+
7 13 1 0
|
| 31 |
+
11 14 1 0
|
| 32 |
+
12 13 1 0
|
| 33 |
+
12 14 1 0
|
| 34 |
+
M END
|
| 35 |
+
$$$$
|
posex_set/astex_diverse_set/1HNN_SKF/1HNN_SKF_ligand_start_conf.sdf
ADDED
|
@@ -0,0 +1,59 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1HNN_SKF_D
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
26 27 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.0901 1.7328 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
1.2232 1.4410 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
1.6302 0.1382 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.6849 -0.8740 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.3099 -0.1619 0.7681 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 10 |
+
-0.6198 -0.5745 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-1.0042 0.7207 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.9216 0.9760 1.5486 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.4524 -1.3920 1.6342 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
4.2573 -0.3978 -0.6379 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-1.5844 -1.7041 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.2535 -0.0160 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.4336 1.0322 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.9290 -1.2910 -0.3096 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-0.3616 2.7821 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
1.9803 2.2420 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
1.0400 -1.8894 0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.8991 0.1346 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
5.2541 -0.1016 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.2669 -2.3197 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-1.5064 -2.3571 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-4.3140 0.1997 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-2.8913 0.0255 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.7134 2.0519 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-2.5687 0.8005 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.1163 -1.1983 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
1 2 2 0
|
| 32 |
+
1 7 1 0
|
| 33 |
+
2 3 1 0
|
| 34 |
+
3 4 2 0
|
| 35 |
+
3 5 1 0
|
| 36 |
+
4 6 1 0
|
| 37 |
+
5 8 2 0
|
| 38 |
+
5 9 2 0
|
| 39 |
+
5 10 1 0
|
| 40 |
+
6 7 2 0
|
| 41 |
+
6 11 1 0
|
| 42 |
+
7 13 1 0
|
| 43 |
+
11 14 1 0
|
| 44 |
+
12 13 1 0
|
| 45 |
+
12 14 1 0
|
| 46 |
+
1 15 1 0
|
| 47 |
+
2 16 1 0
|
| 48 |
+
4 17 1 0
|
| 49 |
+
10 18 1 0
|
| 50 |
+
10 19 1 0
|
| 51 |
+
11 20 1 0
|
| 52 |
+
11 21 1 0
|
| 53 |
+
12 22 1 0
|
| 54 |
+
12 23 1 0
|
| 55 |
+
13 24 1 0
|
| 56 |
+
13 25 1 0
|
| 57 |
+
14 26 1 0
|
| 58 |
+
M END
|
| 59 |
+
$$$$
|
posex_set/astex_diverse_set/1HNN_SKF/1HNN_SKF_ligands.sdf
ADDED
|
@@ -0,0 +1,70 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1HNN_SKF_D
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
14 15 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
28.3480 46.0370 16.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
27.8990 45.5320 15.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
27.8220 44.1470 15.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
28.1930 43.2860 16.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
27.2610 43.4900 13.8470 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
28.6420 43.7900 17.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
28.7200 45.1740 17.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
27.4850 44.4300 12.7700 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
25.8660 43.1330 13.8730 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
28.1050 42.1870 13.5730 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
28.9650 42.8430 18.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
29.2110 44.8480 20.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
29.4880 45.7050 18.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
29.7000 43.4830 19.8600 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1 2 2 0
|
| 20 |
+
1 7 1 0
|
| 21 |
+
2 3 1 0
|
| 22 |
+
3 4 2 0
|
| 23 |
+
3 5 1 0
|
| 24 |
+
4 6 1 0
|
| 25 |
+
5 8 2 0
|
| 26 |
+
5 9 2 0
|
| 27 |
+
5 10 1 0
|
| 28 |
+
6 7 2 0
|
| 29 |
+
6 11 1 0
|
| 30 |
+
7 13 1 0
|
| 31 |
+
11 14 1 0
|
| 32 |
+
12 13 1 0
|
| 33 |
+
12 14 1 0
|
| 34 |
+
M END
|
| 35 |
+
$$$$
|
| 36 |
+
1HNN_SKF_F
|
| 37 |
+
RDKit 3D
|
| 38 |
+
|
| 39 |
+
14 15 0 0 0 0 0 0 0 0999 V2000
|
| 40 |
+
11.0740 20.2090 20.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
11.2030 20.8950 22.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
12.3470 21.6360 22.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
13.3560 21.6940 21.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
12.5130 22.5000 23.9050 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
13.2330 21.0100 20.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
12.0840 20.2630 19.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
11.6950 21.9000 24.9320 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
12.1680 23.8930 23.7840 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
14.0260 22.3940 24.3250 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
14.2960 21.1600 19.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
12.7580 19.9720 17.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
12.0540 19.3320 18.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
14.1610 20.2040 18.0480 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
1 2 2 0
|
| 55 |
+
1 7 1 0
|
| 56 |
+
2 3 1 0
|
| 57 |
+
3 4 2 0
|
| 58 |
+
3 5 1 0
|
| 59 |
+
4 6 1 0
|
| 60 |
+
5 8 2 0
|
| 61 |
+
5 9 2 0
|
| 62 |
+
5 10 1 0
|
| 63 |
+
6 7 2 0
|
| 64 |
+
6 11 1 0
|
| 65 |
+
7 13 1 0
|
| 66 |
+
11 14 1 0
|
| 67 |
+
12 13 1 0
|
| 68 |
+
12 14 1 0
|
| 69 |
+
M END
|
| 70 |
+
$$$$
|
posex_set/astex_diverse_set/1HNN_SKF/1HNN_SKF_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
posex_set/astex_diverse_set/1HP0_AD3/1HP0_AD3.json
ADDED
|
@@ -0,0 +1,25 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"sequences": [
|
| 3 |
+
{
|
| 4 |
+
"protein": {
|
| 5 |
+
"id": [
|
| 6 |
+
"AA",
|
| 7 |
+
"BB"
|
| 8 |
+
],
|
| 9 |
+
"sequence": "MRGSPHHHHHHGSAKNVVLDHDGNLDDFVAMVLLASNTEKVRLIGALCTDADCFVENGFNVTGKIMCLMHNNMNLPLFPIGKSAATAVNPFPKEWRCLAKNMDDMPILNIPENVELWDKIKAENEKYEGQQLLADLVMNSEEKVTICVTGPLSNVAWCIDKYGEKFTSKVEECVIMGGAVDVRGNVFLPSTDGTAEWNIYWDPASAKTVFGCPGLRRIMFSLDSTNTVPVRSPYVQRFGEQTNFLLSILVGTMWAMCTHCELLRDGDGYYAWDALTAAYVVDQKVANVDPVPIDVVVDKQPNEGATVRTDAENYPLTFVARNPEAEFFLDMLLRSARAC"
|
| 10 |
+
}
|
| 11 |
+
},
|
| 12 |
+
{
|
| 13 |
+
"ligand": {
|
| 14 |
+
"id": "Z",
|
| 15 |
+
"smiles": "Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O"
|
| 16 |
+
}
|
| 17 |
+
}
|
| 18 |
+
],
|
| 19 |
+
"name": "1HP0_AD3",
|
| 20 |
+
"modelSeeds": [
|
| 21 |
+
42
|
| 22 |
+
],
|
| 23 |
+
"dialect": "alphafold3",
|
| 24 |
+
"version": 1
|
| 25 |
+
}
|
posex_set/astex_diverse_set/1HP0_AD3/1HP0_AD3_ligand.sdf
ADDED
|
@@ -0,0 +1,46 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1HP0_AD3_D
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
19 21 0 0 1 0 0 0 0 0999 V2000
|
| 5 |
+
15.6700 23.5980 10.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
16.2980 24.8650 9.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
15.4040 26.0780 10.2040 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 8 |
+
15.2460 25.8080 11.6320 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
16.5030 27.1360 10.0180 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
15.9340 28.1520 9.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
16.9130 27.5680 11.4550 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
16.8170 28.9510 11.8080 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
16.0220 26.7420 12.3880 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
16.6310 26.2200 13.6550 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
17.2020 26.9880 14.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
17.6920 26.2980 15.7120 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
17.4420 24.9680 15.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
17.7230 23.6890 15.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
18.3310 23.5710 17.1430 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
17.3320 22.5450 15.2950 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
16.7060 22.6260 14.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
16.3840 23.7440 13.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
16.7870 24.9050 14.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1 2 1 0
|
| 25 |
+
3 2 1 6
|
| 26 |
+
3 4 1 0
|
| 27 |
+
3 5 1 0
|
| 28 |
+
4 9 1 0
|
| 29 |
+
5 6 1 6
|
| 30 |
+
5 7 1 0
|
| 31 |
+
7 8 1 6
|
| 32 |
+
7 9 1 0
|
| 33 |
+
9 10 1 1
|
| 34 |
+
10 11 1 0
|
| 35 |
+
10 19 1 0
|
| 36 |
+
11 12 2 0
|
| 37 |
+
12 13 1 0
|
| 38 |
+
13 14 1 0
|
| 39 |
+
13 19 2 0
|
| 40 |
+
14 15 1 0
|
| 41 |
+
14 16 2 0
|
| 42 |
+
16 17 1 0
|
| 43 |
+
17 18 2 0
|
| 44 |
+
18 19 1 0
|
| 45 |
+
M END
|
| 46 |
+
$$$$
|
posex_set/astex_diverse_set/1HP0_AD3/1HP0_AD3_ligand_start_conf.sdf
ADDED
|
@@ -0,0 +1,74 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1HP0_AD3_D
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
33 35 0 0 1 0 0 0 0 0999 V2000
|
| 5 |
+
-4.9986 1.1420 -0.1412 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-3.8741 1.1995 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.6128 1.2255 -0.1841 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.4739 1.2830 0.5835 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-2.5861 -0.0714 -0.9566 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.2250 0.1750 -2.2951 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-1.3950 -0.7668 -0.3232 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.7513 -1.6263 -1.1777 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-0.5611 0.4878 -0.0448 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
0.6311 0.2146 0.6708 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
0.8841 0.2036 1.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.1708 -0.1131 2.2211 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.7705 -0.3119 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
4.0686 -0.6530 0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
5.0829 -0.8713 1.6914 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
4.3792 -0.7835 -0.5666 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
3.4897 -0.5978 -1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.1949 -0.2576 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
1.8058 -0.1065 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-5.0958 1.9814 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-3.9014 2.0784 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-3.9001 0.3068 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-2.6736 2.0645 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.5090 -0.6517 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-1.5103 -0.4321 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-1.6950 -1.2416 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-0.6332 -2.4935 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-0.3511 0.9352 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
0.1675 0.4158 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
5.5309 -0.0963 2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
5.3989 -1.8392 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
3.7265 -0.6999 -2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
1.4462 -0.0997 -2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
1 2 1 0
|
| 39 |
+
3 2 1 0
|
| 40 |
+
3 4 1 0
|
| 41 |
+
3 5 1 0
|
| 42 |
+
4 9 1 0
|
| 43 |
+
5 6 1 0
|
| 44 |
+
5 7 1 0
|
| 45 |
+
7 8 1 0
|
| 46 |
+
7 9 1 0
|
| 47 |
+
9 10 1 0
|
| 48 |
+
10 11 1 0
|
| 49 |
+
10 19 1 0
|
| 50 |
+
11 12 2 0
|
| 51 |
+
12 13 1 0
|
| 52 |
+
13 14 1 0
|
| 53 |
+
13 19 2 0
|
| 54 |
+
14 15 1 0
|
| 55 |
+
14 16 2 0
|
| 56 |
+
16 17 1 0
|
| 57 |
+
17 18 2 0
|
| 58 |
+
18 19 1 0
|
| 59 |
+
1 20 1 0
|
| 60 |
+
2 21 1 0
|
| 61 |
+
2 22 1 0
|
| 62 |
+
3 23 1 6
|
| 63 |
+
5 24 1 6
|
| 64 |
+
6 25 1 0
|
| 65 |
+
7 26 1 1
|
| 66 |
+
8 27 1 0
|
| 67 |
+
9 28 1 6
|
| 68 |
+
11 29 1 0
|
| 69 |
+
15 30 1 0
|
| 70 |
+
15 31 1 0
|
| 71 |
+
17 32 1 0
|
| 72 |
+
18 33 1 0
|
| 73 |
+
M END
|
| 74 |
+
$$$$
|
posex_set/astex_diverse_set/1HP0_AD3/1HP0_AD3_ligands.sdf
ADDED
|
@@ -0,0 +1,92 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1HP0_AD3_D
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
19 21 0 0 1 0 0 0 0 0999 V2000
|
| 5 |
+
15.6700 23.5980 10.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
16.2980 24.8650 9.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
15.4040 26.0780 10.2040 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 8 |
+
15.2460 25.8080 11.6320 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
16.5030 27.1360 10.0180 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
15.9340 28.1520 9.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
16.9130 27.5680 11.4550 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
16.8170 28.9510 11.8080 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
16.0220 26.7420 12.3880 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
16.6310 26.2200 13.6550 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
17.2020 26.9880 14.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
17.6920 26.2980 15.7120 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
17.4420 24.9680 15.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
17.7230 23.6890 15.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
18.3310 23.5710 17.1430 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
17.3320 22.5450 15.2950 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
16.7060 22.6260 14.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
16.3840 23.7440 13.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
16.7870 24.9050 14.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1 2 1 0
|
| 25 |
+
3 2 1 6
|
| 26 |
+
3 4 1 0
|
| 27 |
+
3 5 1 0
|
| 28 |
+
4 9 1 0
|
| 29 |
+
5 6 1 6
|
| 30 |
+
5 7 1 0
|
| 31 |
+
7 8 1 6
|
| 32 |
+
7 9 1 0
|
| 33 |
+
9 10 1 1
|
| 34 |
+
10 11 1 0
|
| 35 |
+
10 19 1 0
|
| 36 |
+
11 12 2 0
|
| 37 |
+
12 13 1 0
|
| 38 |
+
13 14 1 0
|
| 39 |
+
13 19 2 0
|
| 40 |
+
14 15 1 0
|
| 41 |
+
14 16 2 0
|
| 42 |
+
16 17 1 0
|
| 43 |
+
17 18 2 0
|
| 44 |
+
18 19 1 0
|
| 45 |
+
M END
|
| 46 |
+
$$$$
|
| 47 |
+
1HP0_AD3_F
|
| 48 |
+
RDKit 3D
|
| 49 |
+
|
| 50 |
+
19 21 0 0 1 0 0 0 0 0999 V2000
|
| 51 |
+
22.6420 27.9800 42.6160 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
23.7540 28.7700 42.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
24.9990 27.9860 41.7010 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 54 |
+
24.3020 27.4900 40.5330 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
25.8870 29.0990 41.1310 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 56 |
+
27.2410 28.9430 41.5700 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
25.7740 29.0450 39.5910 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 58 |
+
26.9730 29.0460 38.8260 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
24.8720 27.8160 39.2880 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 60 |
+
23.7890 27.8700 38.2410 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
23.9730 28.1930 36.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
22.8710 28.1860 36.1500 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
21.8540 27.8370 37.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
20.3920 27.6520 36.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
19.7300 27.8070 35.8100 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
19.6810 27.3030 38.0970 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
20.3240 27.1400 39.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
21.6630 27.2780 39.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
22.3940 27.6360 38.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
1 2 1 0
|
| 71 |
+
3 2 1 1
|
| 72 |
+
3 4 1 0
|
| 73 |
+
3 5 1 0
|
| 74 |
+
4 9 1 0
|
| 75 |
+
5 6 1 6
|
| 76 |
+
5 7 1 0
|
| 77 |
+
7 8 1 6
|
| 78 |
+
7 9 1 0
|
| 79 |
+
9 10 1 6
|
| 80 |
+
10 11 1 0
|
| 81 |
+
10 19 1 0
|
| 82 |
+
11 12 2 0
|
| 83 |
+
12 13 1 0
|
| 84 |
+
13 14 1 0
|
| 85 |
+
13 19 2 0
|
| 86 |
+
14 15 1 0
|
| 87 |
+
14 16 2 0
|
| 88 |
+
16 17 1 0
|
| 89 |
+
17 18 2 0
|
| 90 |
+
18 19 1 0
|
| 91 |
+
M END
|
| 92 |
+
$$$$
|
posex_set/astex_diverse_set/1HP0_AD3/1HP0_AD3_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
posex_set/astex_diverse_set/1HQ2_PH2/1HQ2_PH2.json
ADDED
|
@@ -0,0 +1,22 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"sequences": [
|
| 3 |
+
{
|
| 4 |
+
"protein": {
|
| 5 |
+
"id": "AA",
|
| 6 |
+
"sequence": "TVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPLGPQDQPDYLNAAVALETSLAPEELLNHTQRIELQQGAVRKAERWGPRTLDLDIMLFGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTRAFDKLNKW"
|
| 7 |
+
}
|
| 8 |
+
},
|
| 9 |
+
{
|
| 10 |
+
"ligand": {
|
| 11 |
+
"id": "Z",
|
| 12 |
+
"smiles": "Nc1nc2c(c(=O)[nH]1)N=C(CO)CN2"
|
| 13 |
+
}
|
| 14 |
+
}
|
| 15 |
+
],
|
| 16 |
+
"name": "1HQ2_PH2",
|
| 17 |
+
"modelSeeds": [
|
| 18 |
+
42
|
| 19 |
+
],
|
| 20 |
+
"dialect": "alphafold3",
|
| 21 |
+
"version": 1
|
| 22 |
+
}
|
posex_set/astex_diverse_set/1HQ2_PH2/1HQ2_PH2_ligand.sdf
ADDED
|
@@ -0,0 +1,35 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1HQ2_PH2_J
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
14 15 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.6100 6.9510 18.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-7.4910 7.1060 19.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-8.3500 8.3090 19.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-9.1070 9.0370 19.0730 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-9.9130 9.5310 16.9810 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-10.0420 9.3670 15.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-10.7600 10.0850 14.9250 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-9.2940 8.3350 15.1160 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-8.5060 7.5200 15.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-7.8600 6.6070 15.2360 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-8.4450 7.7730 17.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-9.1830 8.8080 17.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-6.6900 6.3440 20.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-5.7980 5.4760 19.5280 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1 2 2 0
|
| 20 |
+
1 11 1 0
|
| 21 |
+
2 3 1 0
|
| 22 |
+
2 13 1 0
|
| 23 |
+
3 4 1 0
|
| 24 |
+
4 12 1 0
|
| 25 |
+
5 6 2 0
|
| 26 |
+
5 12 1 0
|
| 27 |
+
6 7 1 0
|
| 28 |
+
6 8 1 0
|
| 29 |
+
8 9 1 0
|
| 30 |
+
9 10 2 0
|
| 31 |
+
9 11 1 0
|
| 32 |
+
11 12 2 0
|
| 33 |
+
13 14 1 0
|
| 34 |
+
M END
|
| 35 |
+
$$$$
|
posex_set/astex_diverse_set/1HQ2_PH2/1HQ2_PH2_ligand_start_conf.sdf
ADDED
|
@@ -0,0 +1,53 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1HQ2_PH2_J
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
23 24 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.1719 0.2180 0.7289 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.0080 -0.1094 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.5699 -0.5921 -1.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.1440 -0.6548 -1.6543 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
2.0861 -0.3355 -0.7647 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.9639 0.0105 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
4.3741 -0.0577 0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.4307 0.4428 1.3690 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.1135 0.5168 1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
0.6516 0.9172 2.6558 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
0.2392 0.1542 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
0.7451 -0.2823 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-3.4518 -0.0074 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-3.6822 0.4640 1.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.0189 0.1206 -2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-2.0652 -1.5629 -1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
0.2728 -0.9866 -2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
4.9870 0.6588 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.8404 -0.7978 -0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.1013 0.7146 2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-3.9822 -0.9767 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-3.9353 0.6870 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-3.7766 1.4586 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1 2 2 0
|
| 29 |
+
1 11 1 0
|
| 30 |
+
2 3 1 0
|
| 31 |
+
2 13 1 0
|
| 32 |
+
3 4 1 0
|
| 33 |
+
4 12 1 0
|
| 34 |
+
5 6 2 0
|
| 35 |
+
5 12 1 0
|
| 36 |
+
6 7 1 0
|
| 37 |
+
6 8 1 0
|
| 38 |
+
8 9 1 0
|
| 39 |
+
9 10 2 0
|
| 40 |
+
9 11 1 0
|
| 41 |
+
11 12 2 0
|
| 42 |
+
13 14 1 0
|
| 43 |
+
3 15 1 0
|
| 44 |
+
3 16 1 0
|
| 45 |
+
4 17 1 0
|
| 46 |
+
7 18 1 0
|
| 47 |
+
7 19 1 0
|
| 48 |
+
8 20 1 0
|
| 49 |
+
13 21 1 0
|
| 50 |
+
13 22 1 0
|
| 51 |
+
14 23 1 0
|
| 52 |
+
M END
|
| 53 |
+
$$$$
|
posex_set/astex_diverse_set/1HQ2_PH2/1HQ2_PH2_ligands.sdf
ADDED
|
@@ -0,0 +1,35 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1HQ2_PH2_J
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
14 15 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.6100 6.9510 18.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-7.4910 7.1060 19.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-8.3500 8.3090 19.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-9.1070 9.0370 19.0730 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-9.9130 9.5310 16.9810 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-10.0420 9.3670 15.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-10.7600 10.0850 14.9250 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-9.2940 8.3350 15.1160 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-8.5060 7.5200 15.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-7.8600 6.6070 15.2360 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-8.4450 7.7730 17.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-9.1830 8.8080 17.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-6.6900 6.3440 20.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-5.7980 5.4760 19.5280 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1 2 2 0
|
| 20 |
+
1 11 1 0
|
| 21 |
+
2 3 1 0
|
| 22 |
+
2 13 1 0
|
| 23 |
+
3 4 1 0
|
| 24 |
+
4 12 1 0
|
| 25 |
+
5 6 2 0
|
| 26 |
+
5 12 1 0
|
| 27 |
+
6 7 1 0
|
| 28 |
+
6 8 1 0
|
| 29 |
+
8 9 1 0
|
| 30 |
+
9 10 2 0
|
| 31 |
+
9 11 1 0
|
| 32 |
+
11 12 2 0
|
| 33 |
+
13 14 1 0
|
| 34 |
+
M END
|
| 35 |
+
$$$$
|
posex_set/astex_diverse_set/1HQ2_PH2/1HQ2_PH2_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
posex_set/astex_diverse_set/1HVY_D16/1HVY_D16.json
ADDED
|
@@ -0,0 +1,31 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"sequences": [
|
| 3 |
+
{
|
| 4 |
+
"protein": {
|
| 5 |
+
"id": [
|
| 6 |
+
"AA",
|
| 7 |
+
"BB"
|
| 8 |
+
],
|
| 9 |
+
"sequence": "PPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV",
|
| 10 |
+
"modifications": [
|
| 11 |
+
{
|
| 12 |
+
"ptmType": "CME",
|
| 13 |
+
"ptmPosition": 18
|
| 14 |
+
}
|
| 15 |
+
]
|
| 16 |
+
}
|
| 17 |
+
},
|
| 18 |
+
{
|
| 19 |
+
"ligand": {
|
| 20 |
+
"id": "Z",
|
| 21 |
+
"smiles": "Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1"
|
| 22 |
+
}
|
| 23 |
+
}
|
| 24 |
+
],
|
| 25 |
+
"name": "1HVY_D16",
|
| 26 |
+
"modelSeeds": [
|
| 27 |
+
42
|
| 28 |
+
],
|
| 29 |
+
"dialect": "alphafold3",
|
| 30 |
+
"version": 1
|
| 31 |
+
}
|
posex_set/astex_diverse_set/1HVY_D16/1HVY_D16_ligand.sdf
ADDED
|
@@ -0,0 +1,72 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1HVY_D16_E
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
32 34 0 0 1 0 0 0 0 0999 V2000
|
| 5 |
+
-0.3080 6.6200 19.3640 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.6030 6.6600 18.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.6410 5.8470 19.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.9470 7.4590 17.8800 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.0230 8.2410 17.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.4230 9.0040 16.1900 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.3250 8.2490 17.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.3180 9.0650 17.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.6760 9.0370 17.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.0090 8.1690 18.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.0100 7.3490 19.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
0.6580 7.3820 18.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.7660 9.9050 17.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.3900 10.8370 15.9090 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.0690 13.7040 17.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
1.8900 12.3420 17.6620 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
2.5740 11.9240 16.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.1710 12.8340 15.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
1.2730 13.8930 15.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
0.2530 14.5550 17.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
0.1360 14.2850 19.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-0.3490 15.6000 17.3470 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-1.2180 16.5590 18.0520 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-0.5640 17.8810 18.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-0.6590 18.4840 19.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
0.4540 19.5100 19.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
1.4720 19.2220 20.5240 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
0.3280 20.6200 19.3580 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-2.3990 16.8470 17.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-2.2490 16.7750 15.8980 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.4760 17.1360 17.6490 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
3.9310 10.5450 14.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
1 2 1 0
|
| 38 |
+
1 12 1 0
|
| 39 |
+
2 3 1 0
|
| 40 |
+
2 4 2 0
|
| 41 |
+
4 5 1 0
|
| 42 |
+
5 6 2 0
|
| 43 |
+
5 7 1 0
|
| 44 |
+
7 8 1 0
|
| 45 |
+
7 12 2 0
|
| 46 |
+
8 9 2 0
|
| 47 |
+
9 10 1 0
|
| 48 |
+
9 13 1 0
|
| 49 |
+
10 11 2 0
|
| 50 |
+
11 12 1 0
|
| 51 |
+
13 14 1 0
|
| 52 |
+
14 17 1 0
|
| 53 |
+
14 32 1 0
|
| 54 |
+
15 16 1 0
|
| 55 |
+
15 19 2 0
|
| 56 |
+
15 20 1 0
|
| 57 |
+
16 17 1 0
|
| 58 |
+
17 18 2 0
|
| 59 |
+
18 19 1 0
|
| 60 |
+
20 21 2 0
|
| 61 |
+
20 22 1 0
|
| 62 |
+
22 23 1 0
|
| 63 |
+
23 24 1 6
|
| 64 |
+
23 29 1 0
|
| 65 |
+
24 25 1 0
|
| 66 |
+
25 26 1 0
|
| 67 |
+
26 27 2 0
|
| 68 |
+
26 28 1 0
|
| 69 |
+
29 30 2 0
|
| 70 |
+
29 31 1 0
|
| 71 |
+
M END
|
| 72 |
+
$$$$
|
posex_set/astex_diverse_set/1HVY_D16/1HVY_D16_ligand_start_conf.sdf
ADDED
|
@@ -0,0 +1,116 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1HVY_D16_E
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
54 56 0 0 1 0 0 0 0 0999 V2000
|
| 5 |
+
-7.5926 0.0027 -0.5086 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-8.2939 1.1278 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-9.7929 1.0028 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-7.6591 2.3020 -0.3035 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-6.3132 2.3712 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-5.6804 3.4667 -0.2575 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-5.5698 1.2179 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-4.1646 1.2633 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
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-3.4515 0.1066 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
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-4.1527 -1.0875 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-5.5156 -1.1593 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-6.2262 0.0068 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-1.9812 0.0605 -0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.5499 -0.1560 0.7354 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 19 |
+
2.4055 -1.2263 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
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1.2954 0.0493 0.3207 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
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-0.2316 -0.6339 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 22 |
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0.1936 -1.7126 1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
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1.5015 -1.9774 1.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
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3.8145 -1.2581 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
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4.4288 -2.2029 1.5686 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
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4.5242 -0.3060 0.2235 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
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5.9980 -0.4004 0.1152 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 28 |
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6.3695 -0.6595 -1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 29 |
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7.8308 -0.7198 -1.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 30 |
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8.5252 0.5974 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
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7.8635 1.6603 -1.5986 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 32 |
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9.8916 0.6378 -1.2669 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 33 |
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6.5970 0.7484 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 34 |
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5.8429 1.7828 0.9078 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 35 |
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7.8948 0.8888 1.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
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-2.4786 0.1259 1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
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-8.0562 -0.9480 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 38 |
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-10.1932 1.8932 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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1.8753 -2.8634 2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 48 |
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4.0874 0.4982 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 49 |
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6.3153 -1.3273 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 50 |
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5.8786 -1.5636 -1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 51 |
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5.9464 0.2094 -1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 52 |
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8.0801 -1.1944 -2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
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8.3308 -1.3929 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 54 |
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10.4219 1.5100 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
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8.3266 1.7228 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 56 |
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-2.0665 -0.3016 2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
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|
| 58 |
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-3.4489 -0.3709 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
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1 2 1 0
|
| 60 |
+
1 12 1 0
|
| 61 |
+
2 3 1 0
|
| 62 |
+
2 4 2 0
|
| 63 |
+
4 5 1 0
|
| 64 |
+
5 6 2 0
|
| 65 |
+
5 7 1 0
|
| 66 |
+
7 8 1 0
|
| 67 |
+
7 12 2 0
|
| 68 |
+
8 9 2 0
|
| 69 |
+
9 10 1 0
|
| 70 |
+
9 13 1 0
|
| 71 |
+
10 11 2 0
|
| 72 |
+
11 12 1 0
|
| 73 |
+
13 14 1 0
|
| 74 |
+
14 17 1 0
|
| 75 |
+
14 32 1 0
|
| 76 |
+
15 16 1 0
|
| 77 |
+
15 19 2 0
|
| 78 |
+
15 20 1 0
|
| 79 |
+
16 17 1 0
|
| 80 |
+
17 18 2 0
|
| 81 |
+
18 19 1 0
|
| 82 |
+
20 21 2 0
|
| 83 |
+
20 22 1 0
|
| 84 |
+
22 23 1 0
|
| 85 |
+
23 24 1 0
|
| 86 |
+
23 29 1 0
|
| 87 |
+
24 25 1 0
|
| 88 |
+
25 26 1 0
|
| 89 |
+
26 27 2 0
|
| 90 |
+
26 28 1 0
|
| 91 |
+
29 30 2 0
|
| 92 |
+
29 31 1 0
|
| 93 |
+
1 33 1 0
|
| 94 |
+
3 34 1 0
|
| 95 |
+
3 35 1 0
|
| 96 |
+
3 36 1 0
|
| 97 |
+
8 37 1 0
|
| 98 |
+
10 38 1 0
|
| 99 |
+
11 39 1 0
|
| 100 |
+
13 40 1 0
|
| 101 |
+
13 41 1 0
|
| 102 |
+
18 42 1 0
|
| 103 |
+
19 43 1 0
|
| 104 |
+
22 44 1 0
|
| 105 |
+
23 45 1 1
|
| 106 |
+
24 46 1 0
|
| 107 |
+
24 47 1 0
|
| 108 |
+
25 48 1 0
|
| 109 |
+
25 49 1 0
|
| 110 |
+
28 50 1 0
|
| 111 |
+
31 51 1 0
|
| 112 |
+
32 52 1 0
|
| 113 |
+
32 53 1 0
|
| 114 |
+
32 54 1 0
|
| 115 |
+
M END
|
| 116 |
+
$$$$
|
posex_set/astex_diverse_set/1HVY_D16/1HVY_D16_ligands.sdf
ADDED
|
@@ -0,0 +1,288 @@
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|
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|
|
|
|
|
|
|
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|
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|
|
|
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|
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|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
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|
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|
|
|
|
|
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|
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|
|
|
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|
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|
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|
|
|
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|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1HVY_D16_E
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
32 34 0 0 1 0 0 0 0 0999 V2000
|
| 5 |
+
-0.3080 6.6200 19.3640 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.6030 6.6600 18.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
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-2.6410 5.8470 19.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
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-1.9470 7.4590 17.8800 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 9 |
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-1.0230 8.2410 17.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
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-1.4230 9.0040 16.1900 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.3250 8.2490 17.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
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1.3180 9.0650 17.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.6760 9.0370 17.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.0090 8.1690 18.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.0100 7.3490 19.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
0.6580 7.3820 18.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.7660 9.9050 17.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.3900 10.8370 15.9090 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.0690 13.7040 17.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
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1.8900 12.3420 17.6620 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
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2.5740 11.9240 16.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
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2.1710 12.8340 15.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
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1.2730 13.8930 15.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
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0.2530 14.5550 17.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
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0.1360 14.2850 19.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
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-0.3490 15.6000 17.3470 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
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-1.2180 16.5590 18.0520 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 28 |
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-0.5640 17.8810 18.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 29 |
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-0.6590 18.4840 19.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 30 |
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0.4540 19.5100 19.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 31 |
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1.4720 19.2220 20.5240 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 32 |
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0.3280 20.6200 19.3580 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 33 |
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-2.3990 16.8470 17.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 34 |
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| 35 |
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| 36 |
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3.9310 10.5450 14.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
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1 2 1 0
|
| 38 |
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1 12 1 0
|
| 39 |
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2 3 1 0
|
| 40 |
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2 4 2 0
|
| 41 |
+
4 5 1 0
|
| 42 |
+
5 6 2 0
|
| 43 |
+
5 7 1 0
|
| 44 |
+
7 8 1 0
|
| 45 |
+
7 12 2 0
|
| 46 |
+
8 9 2 0
|
| 47 |
+
9 10 1 0
|
| 48 |
+
9 13 1 0
|
| 49 |
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10 11 2 0
|
| 50 |
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11 12 1 0
|
| 51 |
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13 14 1 0
|
| 52 |
+
14 17 1 0
|
| 53 |
+
14 32 1 0
|
| 54 |
+
15 16 1 0
|
| 55 |
+
15 19 2 0
|
| 56 |
+
15 20 1 0
|
| 57 |
+
16 17 1 0
|
| 58 |
+
17 18 2 0
|
| 59 |
+
18 19 1 0
|
| 60 |
+
20 21 2 0
|
| 61 |
+
20 22 1 0
|
| 62 |
+
22 23 1 0
|
| 63 |
+
23 24 1 6
|
| 64 |
+
23 29 1 0
|
| 65 |
+
24 25 1 0
|
| 66 |
+
25 26 1 0
|
| 67 |
+
26 27 2 0
|
| 68 |
+
26 28 1 0
|
| 69 |
+
29 30 2 0
|
| 70 |
+
29 31 1 0
|
| 71 |
+
M END
|
| 72 |
+
$$$$
|
| 73 |
+
1HVY_D16_H
|
| 74 |
+
RDKit 3D
|
| 75 |
+
|
| 76 |
+
32 34 0 0 1 0 0 0 0 0999 V2000
|
| 77 |
+
7.9140 -9.5210 -16.2400 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
6.9710 -8.6500 -16.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 79 |
+
7.3450 -7.5230 -17.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 80 |
+
5.6550 -8.8230 -16.4010 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 81 |
+
5.2390 -9.8540 -15.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 82 |
+
3.9000 -9.9560 -15.3170 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 83 |
+
6.1670 -10.7940 -15.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 84 |
+
5.7820 -11.9100 -14.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 85 |
+
6.7750 -12.8340 -13.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 86 |
+
8.1500 -12.6070 -14.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 87 |
+
8.5380 -11.4970 -14.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 88 |
+
7.5570 -10.5800 -15.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 89 |
+
6.4440 -14.0500 -13.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 90 |
+
5.0080 -14.3100 -12.6730 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 91 |
+
2.8570 -15.4280 -15.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 92 |
+
4.4410 -14.9970 -15.2820 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 93 |
+
4.0860 -14.7200 -13.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 94 |
+
2.7450 -14.9590 -13.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 95 |
+
2.0160 -15.3820 -14.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 96 |
+
2.4390 -15.7830 -17.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 97 |
+
3.2760 -15.7900 -17.9570 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 98 |
+
1.1570 -16.0880 -17.2350 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 99 |
+
0.5580 -16.4650 -18.5290 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 100 |
+
0.3820 -17.9600 -18.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 101 |
+
0.9110 -18.6510 -19.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 102 |
+
1.2750 -20.0800 -19.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 103 |
+
2.2770 -20.2940 -18.8920 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 104 |
+
0.5680 -21.0080 -19.9810 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 105 |
+
-0.8170 -15.8220 -18.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 106 |
+
-1.4170 -15.6040 -17.5080 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 107 |
+
-1.2970 -15.5300 -19.6700 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 108 |
+
4.6120 -14.1030 -11.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 109 |
+
1 2 1 0
|
| 110 |
+
1 12 1 0
|
| 111 |
+
2 3 1 0
|
| 112 |
+
2 4 2 0
|
| 113 |
+
4 5 1 0
|
| 114 |
+
5 6 2 0
|
| 115 |
+
5 7 1 0
|
| 116 |
+
7 8 1 0
|
| 117 |
+
7 12 2 0
|
| 118 |
+
8 9 2 0
|
| 119 |
+
9 10 1 0
|
| 120 |
+
9 13 1 0
|
| 121 |
+
10 11 2 0
|
| 122 |
+
11 12 1 0
|
| 123 |
+
13 14 1 0
|
| 124 |
+
14 17 1 0
|
| 125 |
+
14 32 1 0
|
| 126 |
+
15 16 1 0
|
| 127 |
+
15 19 2 0
|
| 128 |
+
15 20 1 0
|
| 129 |
+
16 17 1 0
|
| 130 |
+
17 18 2 0
|
| 131 |
+
18 19 1 0
|
| 132 |
+
20 21 2 0
|
| 133 |
+
20 22 1 0
|
| 134 |
+
22 23 1 0
|
| 135 |
+
23 24 1 1
|
| 136 |
+
23 29 1 0
|
| 137 |
+
24 25 1 0
|
| 138 |
+
25 26 1 0
|
| 139 |
+
26 27 2 0
|
| 140 |
+
26 28 1 0
|
| 141 |
+
29 30 2 0
|
| 142 |
+
29 31 1 0
|
| 143 |
+
M END
|
| 144 |
+
$$$$
|
| 145 |
+
1HVY_D16_K
|
| 146 |
+
RDKit 3D
|
| 147 |
+
|
| 148 |
+
32 34 0 0 1 0 0 0 0 0999 V2000
|
| 149 |
+
31.1500 40.8690 40.7760 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 150 |
+
31.7850 41.0490 41.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 151 |
+
31.6700 42.3090 42.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 152 |
+
32.5510 40.0570 42.4820 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 153 |
+
32.6960 38.8650 41.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 154 |
+
33.5020 37.9320 42.4180 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 155 |
+
32.0440 38.6160 40.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 156 |
+
32.1300 37.3810 39.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 157 |
+
31.4200 37.2110 38.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 158 |
+
30.6500 38.2930 38.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 159 |
+
30.5640 39.5210 38.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 160 |
+
31.2490 39.6970 40.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 161 |
+
31.4270 35.9340 37.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 162 |
+
32.1860 34.7790 38.4010 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 163 |
+
30.5990 33.3220 41.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 164 |
+
30.3630 34.5390 40.4640 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 165 |
+
31.7790 34.1230 39.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 166 |
+
32.4290 33.0550 40.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 167 |
+
31.7250 32.5820 41.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 168 |
+
29.7320 33.0890 42.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 169 |
+
28.7340 33.8070 42.9240 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 170 |
+
30.0570 32.0990 43.6060 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 171 |
+
29.3110 31.7050 44.8170 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 172 |
+
28.5810 30.3710 44.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 173 |
+
27.1750 30.1770 45.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 174 |
+
26.2880 29.9230 43.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 175 |
+
25.9080 30.8710 43.2820 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 176 |
+
25.9550 28.7710 43.7000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 177 |
+
30.3330 31.5860 45.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 178 |
+
31.5160 31.2900 45.6710 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 179 |
+
29.9620 31.7920 47.1030 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 180 |
+
33.3910 34.3650 37.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 181 |
+
1 2 1 0
|
| 182 |
+
1 12 1 0
|
| 183 |
+
2 3 1 0
|
| 184 |
+
2 4 2 0
|
| 185 |
+
4 5 1 0
|
| 186 |
+
5 6 2 0
|
| 187 |
+
5 7 1 0
|
| 188 |
+
7 8 1 0
|
| 189 |
+
7 12 2 0
|
| 190 |
+
8 9 2 0
|
| 191 |
+
9 10 1 0
|
| 192 |
+
9 13 1 0
|
| 193 |
+
10 11 2 0
|
| 194 |
+
11 12 1 0
|
| 195 |
+
13 14 1 0
|
| 196 |
+
14 17 1 0
|
| 197 |
+
14 32 1 0
|
| 198 |
+
15 16 1 0
|
| 199 |
+
15 19 2 0
|
| 200 |
+
15 20 1 0
|
| 201 |
+
16 17 1 0
|
| 202 |
+
17 18 2 0
|
| 203 |
+
18 19 1 0
|
| 204 |
+
20 21 2 0
|
| 205 |
+
20 22 1 0
|
| 206 |
+
22 23 1 0
|
| 207 |
+
23 24 1 6
|
| 208 |
+
23 29 1 0
|
| 209 |
+
24 25 1 0
|
| 210 |
+
25 26 1 0
|
| 211 |
+
26 27 2 0
|
| 212 |
+
26 28 1 0
|
| 213 |
+
29 30 2 0
|
| 214 |
+
29 31 1 0
|
| 215 |
+
M END
|
| 216 |
+
$$$$
|
| 217 |
+
1HVY_D16_N
|
| 218 |
+
RDKit 3D
|
| 219 |
+
|
| 220 |
+
32 34 0 0 1 0 0 0 0 0999 V2000
|
| 221 |
+
66.9780 39.8920 23.3300 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 222 |
+
67.3880 39.2730 24.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 223 |
+
67.7840 37.8630 24.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 224 |
+
67.4330 39.9620 25.6440 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 225 |
+
67.0840 41.2730 25.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 226 |
+
67.1330 41.8990 26.9260 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 227 |
+
66.6680 41.9700 24.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 228 |
+
66.3300 43.3470 24.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 229 |
+
65.9320 44.0100 23.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 230 |
+
65.8690 43.2550 22.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 231 |
+
66.2110 41.8680 22.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 232 |
+
66.6210 41.2130 23.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 233 |
+
65.5960 45.4730 23.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 234 |
+
65.7090 46.2410 24.5570 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 235 |
+
69.3670 46.7260 25.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 236 |
+
68.4770 46.0440 24.5450 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 237 |
+
66.9250 46.5230 25.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 238 |
+
67.0930 47.2120 26.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 239 |
+
68.5440 47.3340 26.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 240 |
+
70.8160 46.6910 25.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 241 |
+
71.4640 46.1100 25.0170 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 242 |
+
71.4040 47.2920 26.9430 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 243 |
+
72.8700 47.3480 27.1840 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 244 |
+
73.5690 48.6320 26.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 245 |
+
73.1130 49.4580 25.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 246 |
+
74.2150 50.4540 25.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 247 |
+
74.8320 51.0630 26.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 248 |
+
74.4740 50.6460 23.9890 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 249 |
+
73.0750 47.2200 28.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 250 |
+
72.1410 47.5200 29.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 251 |
+
74.1640 46.8260 29.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 252 |
+
64.4420 46.6850 25.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 253 |
+
1 2 1 0
|
| 254 |
+
1 12 1 0
|
| 255 |
+
2 3 1 0
|
| 256 |
+
2 4 2 0
|
| 257 |
+
4 5 1 0
|
| 258 |
+
5 6 2 0
|
| 259 |
+
5 7 1 0
|
| 260 |
+
7 8 1 0
|
| 261 |
+
7 12 2 0
|
| 262 |
+
8 9 2 0
|
| 263 |
+
9 10 1 0
|
| 264 |
+
9 13 1 0
|
| 265 |
+
10 11 2 0
|
| 266 |
+
11 12 1 0
|
| 267 |
+
13 14 1 0
|
| 268 |
+
14 17 1 0
|
| 269 |
+
14 32 1 0
|
| 270 |
+
15 16 1 0
|
| 271 |
+
15 19 2 0
|
| 272 |
+
15 20 1 0
|
| 273 |
+
16 17 1 0
|
| 274 |
+
17 18 2 0
|
| 275 |
+
18 19 1 0
|
| 276 |
+
20 21 2 0
|
| 277 |
+
20 22 1 0
|
| 278 |
+
22 23 1 0
|
| 279 |
+
23 24 1 1
|
| 280 |
+
23 29 1 0
|
| 281 |
+
24 25 1 0
|
| 282 |
+
25 26 1 0
|
| 283 |
+
26 27 2 0
|
| 284 |
+
26 28 1 0
|
| 285 |
+
29 30 2 0
|
| 286 |
+
29 31 1 0
|
| 287 |
+
M END
|
| 288 |
+
$$$$
|
posex_set/astex_diverse_set/1HVY_D16/1HVY_D16_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
posex_set/astex_diverse_set/1HWI_115/1HWI_115.json
ADDED
|
@@ -0,0 +1,27 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"sequences": [
|
| 3 |
+
{
|
| 4 |
+
"protein": {
|
| 5 |
+
"id": [
|
| 6 |
+
"AA",
|
| 7 |
+
"BB",
|
| 8 |
+
"CC",
|
| 9 |
+
"DD"
|
| 10 |
+
],
|
| 11 |
+
"sequence": "GAMASSVLVTQEPEIELPREPRPNEECLQILGNAEKGAKFLSDAEIIQLVNAKHIPAYKLETLIETHERGVSIRRQLLSKKLSEPSSLQYLPYRDYNYSLVMGACCENVIGYMPIPVGVAGPLCLDEKEFQVPMATTEGCLVASTNRGCRAIGLGGGASSRVLADGMTRGPVVRLPRACDSAEVKAWLETSEGFAVIKEAFDSTSRFARLQKLHTSIAGRNLYIRFQSRSGDAMGMNMISKGTEKALSKLHEYFPEMQILAVSGNYCTDKKPAAINWIEGRGKSVVCEAVIPAKVVREVLKTTTEAMIEVNINKNLVGSAMAGSIGGYNAHAANIVTAIYIACGQDAAQNVGSSNCITLMEASGPTNEDLYISCTMPSIEIGTVGGGTNLLPQQACLQMLGVQGACKDNPGENARQLARIVCGTVMAGELSLMAALAAGHLVKSHMIHNRSKINLQDLQGACTKKTA"
|
| 12 |
+
}
|
| 13 |
+
},
|
| 14 |
+
{
|
| 15 |
+
"ligand": {
|
| 16 |
+
"id": "Z",
|
| 17 |
+
"smiles": "CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21"
|
| 18 |
+
}
|
| 19 |
+
}
|
| 20 |
+
],
|
| 21 |
+
"name": "1HWI_115",
|
| 22 |
+
"modelSeeds": [
|
| 23 |
+
42
|
| 24 |
+
],
|
| 25 |
+
"dialect": "alphafold3",
|
| 26 |
+
"version": 1
|
| 27 |
+
}
|
posex_set/astex_diverse_set/1HWI_115/1HWI_115_ligand.sdf
ADDED
|
@@ -0,0 +1,68 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1HWI_115_E
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
30 32 0 0 1 0 0 0 0 0999 V2000
|
| 5 |
+
18.4010 -24.9180 16.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
17.9490 -25.1160 15.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
16.7230 -25.7930 15.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
15.9800 -26.2550 16.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
16.4590 -26.0420 17.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
17.6720 -25.3710 17.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
19.7110 -24.1830 16.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
19.8850 -24.0340 15.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
18.7880 -24.6130 14.3630 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
21.8730 -24.2130 19.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
21.0480 -24.6580 18.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
20.5850 -23.7380 17.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
20.9500 -22.3800 17.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
21.7680 -21.9450 18.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
22.2310 -22.8600 19.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
23.0340 -22.4250 20.7080 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
23.3240 -17.1500 16.8110 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
21.2130 -17.9530 17.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
23.6280 -20.2010 15.3420 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
22.3490 -17.7280 16.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
22.2800 -18.2610 14.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
22.3680 -19.7910 14.8180 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 27 |
+
22.2860 -20.2600 13.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
22.3530 -21.7860 13.2180 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 29 |
+
21.0790 -22.4250 13.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
20.9810 -23.3940 14.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
18.6060 -24.3980 12.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
18.5490 -25.7280 12.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
17.3550 -23.5350 12.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
22.5660 -22.0540 11.8620 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
1 2 1 0
|
| 36 |
+
1 7 1 0
|
| 37 |
+
1 6 2 0
|
| 38 |
+
2 9 1 0
|
| 39 |
+
2 3 2 0
|
| 40 |
+
3 4 1 0
|
| 41 |
+
4 5 2 0
|
| 42 |
+
5 6 1 0
|
| 43 |
+
7 8 2 0
|
| 44 |
+
7 12 1 0
|
| 45 |
+
8 9 1 0
|
| 46 |
+
8 26 1 0
|
| 47 |
+
9 27 1 0
|
| 48 |
+
10 11 2 0
|
| 49 |
+
10 15 1 0
|
| 50 |
+
11 12 1 0
|
| 51 |
+
12 13 2 0
|
| 52 |
+
13 14 1 0
|
| 53 |
+
14 15 2 0
|
| 54 |
+
15 16 1 0
|
| 55 |
+
17 20 2 0
|
| 56 |
+
18 20 1 0
|
| 57 |
+
22 19 1 6
|
| 58 |
+
20 21 1 0
|
| 59 |
+
21 22 1 0
|
| 60 |
+
22 23 1 0
|
| 61 |
+
23 24 1 0
|
| 62 |
+
24 30 1 6
|
| 63 |
+
24 25 1 0
|
| 64 |
+
25 26 2 0
|
| 65 |
+
27 28 1 0
|
| 66 |
+
27 29 1 0
|
| 67 |
+
M END
|
| 68 |
+
$$$$
|
posex_set/astex_diverse_set/1HWI_115/1HWI_115_ligand_start_conf.sdf
ADDED
|
@@ -0,0 +1,120 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1HWI_115_E
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
56 58 0 0 1 0 0 0 0 0999 V2000
|
| 5 |
+
-3.3870 -0.2632 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.9929 -1.5923 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.9447 -2.5700 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-5.2978 -2.2944 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-5.6753 -0.9657 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.7315 0.0271 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.2360 0.4792 -0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.1259 -0.3730 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-1.6193 -1.6006 -0.4438 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-2.2439 4.1481 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-2.2584 2.7765 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.2181 1.9204 -0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.1623 2.5079 -2.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.1460 3.8753 -2.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.1863 4.6997 -1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-2.1756 6.0489 -1.3343 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.7852 -0.3776 3.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
5.8890 -1.4115 1.4702 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.4463 2.4641 0.4111 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
6.1239 -0.2744 2.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
5.6446 1.0611 1.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
4.7753 1.1091 0.6083 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.4793 0.3040 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
2.6311 0.4624 -0.4566 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 29 |
+
1.3483 -0.3407 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
0.1979 0.1842 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-0.8455 -2.7817 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-1.3794 -4.0640 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-0.5188 -3.0684 1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.3426 1.7974 -0.6216 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.6790 -3.5818 -0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-6.0739 -3.0418 -0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-6.7266 -0.7612 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-5.0400 1.0447 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.2762 4.7714 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-2.3036 2.3761 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.1302 1.8966 -3.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-2.1019 4.3517 -3.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
6.1595 -2.3066 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
3.9838 2.8440 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
5.1869 1.5813 2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
6.5527 1.6820 1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
5.3125 0.7300 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
2.9861 0.6854 1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
3.7758 -0.7465 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
3.1684 0.0890 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
1.3885 -1.3077 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
0.3416 1.2368 -1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
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0.1080 -2.6186 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-1.7161 -4.7684 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-0.4577 -4.6205 -1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-1.9941 -3.9975 -1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
0.3677 -3.7225 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-0.3384 -2.1700 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
-1.3644 -3.6230 1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
2.3522 2.0896 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
1 2 1 0
|
| 62 |
+
1 7 1 0
|
| 63 |
+
1 6 2 0
|
| 64 |
+
2 9 1 0
|
| 65 |
+
2 3 2 0
|
| 66 |
+
3 4 1 0
|
| 67 |
+
4 5 2 0
|
| 68 |
+
5 6 1 0
|
| 69 |
+
7 8 2 0
|
| 70 |
+
7 12 1 0
|
| 71 |
+
8 9 1 0
|
| 72 |
+
8 26 1 0
|
| 73 |
+
9 27 1 0
|
| 74 |
+
10 11 2 0
|
| 75 |
+
10 15 1 0
|
| 76 |
+
11 12 1 0
|
| 77 |
+
12 13 2 0
|
| 78 |
+
13 14 1 0
|
| 79 |
+
14 15 2 0
|
| 80 |
+
15 16 1 0
|
| 81 |
+
17 20 2 0
|
| 82 |
+
18 20 1 0
|
| 83 |
+
22 19 1 0
|
| 84 |
+
20 21 1 0
|
| 85 |
+
21 22 1 0
|
| 86 |
+
22 23 1 0
|
| 87 |
+
23 24 1 0
|
| 88 |
+
24 30 1 0
|
| 89 |
+
24 25 1 0
|
| 90 |
+
25 26 2 0
|
| 91 |
+
27 28 1 0
|
| 92 |
+
27 29 1 0
|
| 93 |
+
3 31 1 0
|
| 94 |
+
4 32 1 0
|
| 95 |
+
5 33 1 0
|
| 96 |
+
6 34 1 0
|
| 97 |
+
10 35 1 0
|
| 98 |
+
11 36 1 0
|
| 99 |
+
13 37 1 0
|
| 100 |
+
14 38 1 0
|
| 101 |
+
18 39 1 0
|
| 102 |
+
19 40 1 0
|
| 103 |
+
21 41 1 0
|
| 104 |
+
21 42 1 0
|
| 105 |
+
22 43 1 6
|
| 106 |
+
23 44 1 0
|
| 107 |
+
23 45 1 0
|
| 108 |
+
24 46 1 6
|
| 109 |
+
25 47 1 0
|
| 110 |
+
26 48 1 0
|
| 111 |
+
27 49 1 0
|
| 112 |
+
28 50 1 0
|
| 113 |
+
28 51 1 0
|
| 114 |
+
28 52 1 0
|
| 115 |
+
29 53 1 0
|
| 116 |
+
29 54 1 0
|
| 117 |
+
29 55 1 0
|
| 118 |
+
30 56 1 0
|
| 119 |
+
M END
|
| 120 |
+
$$$$
|
posex_set/astex_diverse_set/1HWI_115/1HWI_115_ligands.sdf
ADDED
|
@@ -0,0 +1,272 @@
|
|
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|
|
|
|
|
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|
|
|
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|
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|
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|
|
|
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|
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|
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|
|
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1HWI_115_E
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
30 32 0 0 1 0 0 0 0 0999 V2000
|
| 5 |
+
18.4010 -24.9180 16.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
17.9490 -25.1160 15.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
16.7230 -25.7930 15.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
15.9800 -26.2550 16.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
16.4590 -26.0420 17.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
17.6720 -25.3710 17.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
19.7110 -24.1830 16.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
19.8850 -24.0340 15.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
18.7880 -24.6130 14.3630 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
21.8730 -24.2130 19.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
21.0480 -24.6580 18.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
20.5850 -23.7380 17.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
20.9500 -22.3800 17.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
21.7680 -21.9450 18.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
22.2310 -22.8600 19.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
23.0340 -22.4250 20.7080 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
23.3240 -17.1500 16.8110 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
21.2130 -17.9530 17.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
23.6280 -20.2010 15.3420 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
22.3490 -17.7280 16.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
22.2800 -18.2610 14.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
22.3680 -19.7910 14.8180 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 27 |
+
22.2860 -20.2600 13.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
22.3530 -21.7860 13.2180 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 29 |
+
21.0790 -22.4250 13.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
20.9810 -23.3940 14.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
18.6060 -24.3980 12.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
18.5490 -25.7280 12.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
17.3550 -23.5350 12.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
22.5660 -22.0540 11.8620 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
1 2 1 0
|
| 36 |
+
1 7 1 0
|
| 37 |
+
1 6 2 0
|
| 38 |
+
2 9 1 0
|
| 39 |
+
2 3 2 0
|
| 40 |
+
3 4 1 0
|
| 41 |
+
4 5 2 0
|
| 42 |
+
5 6 1 0
|
| 43 |
+
7 8 2 0
|
| 44 |
+
7 12 1 0
|
| 45 |
+
8 9 1 0
|
| 46 |
+
8 26 1 0
|
| 47 |
+
9 27 1 0
|
| 48 |
+
10 11 2 0
|
| 49 |
+
10 15 1 0
|
| 50 |
+
11 12 1 0
|
| 51 |
+
12 13 2 0
|
| 52 |
+
13 14 1 0
|
| 53 |
+
14 15 2 0
|
| 54 |
+
15 16 1 0
|
| 55 |
+
17 20 2 0
|
| 56 |
+
18 20 1 0
|
| 57 |
+
22 19 1 6
|
| 58 |
+
20 21 1 0
|
| 59 |
+
21 22 1 0
|
| 60 |
+
22 23 1 0
|
| 61 |
+
23 24 1 0
|
| 62 |
+
24 30 1 6
|
| 63 |
+
24 25 1 0
|
| 64 |
+
25 26 2 0
|
| 65 |
+
27 28 1 0
|
| 66 |
+
27 29 1 0
|
| 67 |
+
M END
|
| 68 |
+
$$$$
|
| 69 |
+
1HWI_115_H
|
| 70 |
+
RDKit 3D
|
| 71 |
+
|
| 72 |
+
30 32 0 0 1 0 0 0 0 0999 V2000
|
| 73 |
+
34.5900 -7.3020 -13.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
34.7220 -8.6540 -12.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
35.6320 -9.4120 -13.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
36.3980 -8.7790 -14.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
+
36.2530 -7.4010 -14.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
35.3460 -6.6540 -14.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 79 |
+
33.5600 -6.7290 -12.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 80 |
+
33.2020 -7.8280 -11.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 81 |
+
33.9300 -9.0170 -11.9660 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 82 |
+
32.0550 -3.3330 -13.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 83 |
+
32.5040 -4.6520 -13.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 84 |
+
33.0830 -5.2880 -12.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 85 |
+
33.2080 -4.5980 -10.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 86 |
+
32.7590 -3.2800 -10.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 87 |
+
32.1810 -2.6500 -11.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 88 |
+
31.7350 -1.3640 -11.7930 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 89 |
+
32.4980 -3.2890 -4.9480 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 90 |
+
34.0220 -3.8720 -6.5480 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 91 |
+
30.8900 -5.3120 -7.3940 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 92 |
+
33.0070 -4.1330 -5.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 93 |
+
32.5760 -5.5940 -5.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 94 |
+
32.0460 -6.0870 -7.0450 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 95 |
+
31.6420 -7.5660 -6.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 96 |
+
31.1070 -8.1150 -8.2960 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 97 |
+
32.2290 -8.2910 -9.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 98 |
+
32.2660 -7.7600 -10.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 99 |
+
33.6970 -10.4120 -11.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 100 |
+
33.4460 -11.4490 -12.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 101 |
+
34.8620 -10.8430 -10.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 102 |
+
30.4700 -9.3470 -8.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 103 |
+
1 2 1 0
|
| 104 |
+
1 7 1 0
|
| 105 |
+
1 6 2 0
|
| 106 |
+
2 9 1 0
|
| 107 |
+
2 3 2 0
|
| 108 |
+
3 4 1 0
|
| 109 |
+
4 5 2 0
|
| 110 |
+
5 6 1 0
|
| 111 |
+
7 8 2 0
|
| 112 |
+
7 12 1 0
|
| 113 |
+
8 9 1 0
|
| 114 |
+
8 26 1 0
|
| 115 |
+
9 27 1 0
|
| 116 |
+
10 11 2 0
|
| 117 |
+
10 15 1 0
|
| 118 |
+
11 12 1 0
|
| 119 |
+
12 13 2 0
|
| 120 |
+
13 14 1 0
|
| 121 |
+
14 15 2 0
|
| 122 |
+
15 16 1 0
|
| 123 |
+
17 20 2 0
|
| 124 |
+
18 20 1 0
|
| 125 |
+
22 19 1 1
|
| 126 |
+
20 21 1 0
|
| 127 |
+
21 22 1 0
|
| 128 |
+
22 23 1 0
|
| 129 |
+
23 24 1 0
|
| 130 |
+
24 30 1 1
|
| 131 |
+
24 25 1 0
|
| 132 |
+
25 26 2 0
|
| 133 |
+
27 28 1 0
|
| 134 |
+
27 29 1 0
|
| 135 |
+
M END
|
| 136 |
+
$$$$
|
| 137 |
+
1HWI_115_I
|
| 138 |
+
RDKit 3D
|
| 139 |
+
|
| 140 |
+
30 32 0 0 1 0 0 0 0 0999 V2000
|
| 141 |
+
15.0440 18.1020 27.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 142 |
+
15.9520 18.4010 28.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 143 |
+
15.4950 18.6560 30.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 144 |
+
14.1140 18.6040 30.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 145 |
+
13.2030 18.3000 29.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 146 |
+
13.6670 18.0450 28.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 147 |
+
15.7740 17.8710 26.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 148 |
+
17.0550 18.0650 26.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 149 |
+
17.1600 18.3920 28.3130 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 150 |
+
13.7430 17.9400 23.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 151 |
+
14.2400 18.3240 24.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 152 |
+
15.1860 17.5090 25.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 153 |
+
15.6240 16.3280 24.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 154 |
+
15.1300 15.9530 23.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 155 |
+
14.1960 16.7510 22.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 156 |
+
13.7220 16.3700 21.4640 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 157 |
+
18.7480 12.3790 21.7650 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 158 |
+
17.5700 12.6400 23.6940 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 159 |
+
19.2930 15.6680 22.5770 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 160 |
+
18.6670 12.7990 22.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 161 |
+
19.7850 13.5640 23.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 162 |
+
19.4630 15.0580 23.8520 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 163 |
+
20.6020 15.7970 24.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 164 |
+
20.2530 17.2520 24.9440 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 165 |
+
19.2230 17.2960 26.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 166 |
+
18.0650 17.9450 25.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 167 |
+
18.4780 18.6070 29.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 168 |
+
18.4960 19.9500 29.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 169 |
+
18.7750 17.4440 30.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 170 |
+
21.4500 17.8740 25.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 171 |
+
1 2 1 0
|
| 172 |
+
1 7 1 0
|
| 173 |
+
1 6 2 0
|
| 174 |
+
2 9 1 0
|
| 175 |
+
2 3 2 0
|
| 176 |
+
3 4 1 0
|
| 177 |
+
4 5 2 0
|
| 178 |
+
5 6 1 0
|
| 179 |
+
7 8 2 0
|
| 180 |
+
7 12 1 0
|
| 181 |
+
8 9 1 0
|
| 182 |
+
8 26 1 0
|
| 183 |
+
9 27 1 0
|
| 184 |
+
10 11 2 0
|
| 185 |
+
10 15 1 0
|
| 186 |
+
11 12 1 0
|
| 187 |
+
12 13 2 0
|
| 188 |
+
13 14 1 0
|
| 189 |
+
14 15 2 0
|
| 190 |
+
15 16 1 0
|
| 191 |
+
17 20 2 0
|
| 192 |
+
18 20 1 0
|
| 193 |
+
22 19 1 6
|
| 194 |
+
20 21 1 0
|
| 195 |
+
21 22 1 0
|
| 196 |
+
22 23 1 0
|
| 197 |
+
23 24 1 0
|
| 198 |
+
24 30 1 1
|
| 199 |
+
24 25 1 0
|
| 200 |
+
25 26 2 0
|
| 201 |
+
27 28 1 0
|
| 202 |
+
27 29 1 0
|
| 203 |
+
M END
|
| 204 |
+
$$$$
|
| 205 |
+
1HWI_115_K
|
| 206 |
+
RDKit 3D
|
| 207 |
+
|
| 208 |
+
30 32 0 0 1 0 0 0 0 0999 V2000
|
| 209 |
+
52.4920 13.9940 21.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 210 |
+
51.8820 15.2240 21.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 211 |
+
52.6160 16.4090 21.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 212 |
+
53.9630 16.3230 21.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 213 |
+
54.5740 15.0640 21.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 214 |
+
53.8410 13.8860 21.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 215 |
+
51.5010 12.9090 22.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 216 |
+
50.4030 13.6370 22.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 217 |
+
50.6540 15.0770 22.3130 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 218 |
+
52.8750 9.3770 22.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 219 |
+
52.7620 10.7820 22.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 220 |
+
51.6990 11.3940 22.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 221 |
+
50.7660 10.6070 21.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 222 |
+
50.8770 9.2220 21.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 223 |
+
51.9240 8.6030 22.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 224 |
+
52.0170 7.2450 22.0510 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 225 |
+
46.1230 7.8950 19.4760 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 226 |
+
47.6340 9.3980 18.6750 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 227 |
+
46.6750 9.7320 22.2520 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 228 |
+
46.5360 9.0460 19.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 229 |
+
45.8780 10.2360 20.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 230 |
+
46.6450 10.7660 21.2790 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 231 |
+
45.9550 11.9830 21.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 232 |
+
46.7320 12.5930 23.0830 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 233 |
+
47.9450 13.3620 22.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 234 |
+
49.2280 13.0280 22.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 235 |
+
49.6190 16.1680 22.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 236 |
+
50.0880 17.1810 23.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 237 |
+
49.2270 16.8890 21.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 238 |
+
45.8440 13.4540 23.7640 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 239 |
+
1 2 1 0
|
| 240 |
+
1 7 1 0
|
| 241 |
+
1 6 2 0
|
| 242 |
+
2 9 1 0
|
| 243 |
+
2 3 2 0
|
| 244 |
+
3 4 1 0
|
| 245 |
+
4 5 2 0
|
| 246 |
+
5 6 1 0
|
| 247 |
+
7 8 2 0
|
| 248 |
+
7 12 1 0
|
| 249 |
+
8 9 1 0
|
| 250 |
+
8 26 1 0
|
| 251 |
+
9 27 1 0
|
| 252 |
+
10 11 2 0
|
| 253 |
+
10 15 1 0
|
| 254 |
+
11 12 1 0
|
| 255 |
+
12 13 2 0
|
| 256 |
+
13 14 1 0
|
| 257 |
+
14 15 2 0
|
| 258 |
+
15 16 1 0
|
| 259 |
+
17 20 2 0
|
| 260 |
+
18 20 1 0
|
| 261 |
+
22 19 1 1
|
| 262 |
+
20 21 1 0
|
| 263 |
+
21 22 1 0
|
| 264 |
+
22 23 1 0
|
| 265 |
+
23 24 1 0
|
| 266 |
+
24 30 1 6
|
| 267 |
+
24 25 1 0
|
| 268 |
+
25 26 2 0
|
| 269 |
+
27 28 1 0
|
| 270 |
+
27 29 1 0
|
| 271 |
+
M END
|
| 272 |
+
$$$$
|
posex_set/astex_diverse_set/1HWI_115/1HWI_115_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
posex_set/astex_diverse_set/1HWW_SWA/1HWW_SWA.json
ADDED
|
@@ -0,0 +1,22 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"sequences": [
|
| 3 |
+
{
|
| 4 |
+
"protein": {
|
| 5 |
+
"id": "AA",
|
| 6 |
+
"sequence": "CQDVVQDVPNVDVQMLELYDRMSFKDIDGGVWKQGWNIKYDPLKYNAHHKLKVFVVPHSHNDPGWIQTFEEYYQHDTKHILSNALRHLHDNPEMKFIWAEISYFARFYHDLGENKKLQMKSIVKNGQLEFVTGGWVMPDEANSHWRNVLLQLTEGQTWLKQFMNVTPTASWAIDPFGHSPTMPYILQKSGFKNMLIQRTHYSVKKELAQQRQLEFLWRQIWDNKGDTALFTHMMPFYSYDIPHTCGPDPKVCCQFDFKRMGSFGLSCPWKVPPRTISDQNVAARSDLLVDQWKKKAELYRTNVLLIPLGDDFRFKQNTEWDVQRVNYERLFEHINSQAHFNVQAQFGTLQEYFDAVHQAERAGQAEFPTLSGDFFTYADRSDNYWSGYYTSRPYHKRMDRVLMHYVRAAEMLSAWHSWDGMARIEERLEQARRELSLFQHHDGITGTAKTHVVVDYEQRMQEALKACQMVMQQSVYRLLTKPSIYSPDFSFSYFTLDDSRWPGSGVEDSRTTIILGEDILPSKHVVMHNTLPHWREQLVDFYVSSPFVSVTDLANNPVEAQVSPVWSWHHDTLTKTIHPQGSTTKYRIIFKARVPPMGLATYVLTISDSKPEHTSYASNLLLRKNPTSLPLGQYPEDVKFGDPREISLRVGNGPTLAFSEQGLLKSIQLTQDSPHVPVHFKFLKYGVRSHGDRSGAYLFLPNGPASPVELGQPVVLVTKGKLESSVSVGLPSVVHQTIMRGGAPEIRNLVDIGSLDNTEIVMRLETHIDSGDIFYTDLNGLQFIKRRRLDKLPLQANYYPIPSGMFIEDANTRLTLLTGQPLGGSSLASGELEIMQDRRLASDDERGLGQGVLDNKPVLHIYRLVLEKVNNCVRPSKLHPAGYLTSAAHKASQSLLDPLDKFIFAENEWIGAQGQFGGDHPSAREDLDVSVMRRLTKSSAKTQRVGYVLHRTNLMQCGTPEEHTQKLDVCHLLPNVARCERTTLTFLQNLEHLDGMVAPEVCPMETAAYVSSHSS"
|
| 7 |
+
}
|
| 8 |
+
},
|
| 9 |
+
{
|
| 10 |
+
"ligand": {
|
| 11 |
+
"id": "Z",
|
| 12 |
+
"smiles": "O[C@H]1[C@H]2[C@H](O)CCCN2C[C@H]1O"
|
| 13 |
+
}
|
| 14 |
+
}
|
| 15 |
+
],
|
| 16 |
+
"name": "1HWW_SWA",
|
| 17 |
+
"modelSeeds": [
|
| 18 |
+
42
|
| 19 |
+
],
|
| 20 |
+
"dialect": "alphafold3",
|
| 21 |
+
"version": 1
|
| 22 |
+
}
|
posex_set/astex_diverse_set/1HWW_SWA/1HWW_SWA_ligand.sdf
ADDED
|
@@ -0,0 +1,31 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1HWW_SWA_D
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
12 13 0 0 1 0 0 0 0 0999 V2000
|
| 5 |
+
31.0850 66.8500 6.1040 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 6 |
+
31.6160 67.9930 5.4120 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
31.2910 67.0030 7.6490 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 8 |
+
30.7310 65.8070 8.3070 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
29.2560 65.6700 8.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
28.9520 65.4970 6.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
29.5540 66.6860 5.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
31.2840 65.7130 9.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
32.6480 66.4480 9.5970 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 14 |
+
33.7150 65.5340 9.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
32.7550 67.0820 8.1610 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 16 |
+
33.6410 66.3140 7.3190 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1 2 1 6
|
| 18 |
+
1 3 1 0
|
| 19 |
+
1 7 1 0
|
| 20 |
+
3 4 1 1
|
| 21 |
+
3 11 1 0
|
| 22 |
+
4 5 1 0
|
| 23 |
+
4 8 1 0
|
| 24 |
+
5 6 1 0
|
| 25 |
+
6 7 1 0
|
| 26 |
+
8 9 1 0
|
| 27 |
+
9 10 1 6
|
| 28 |
+
9 11 1 0
|
| 29 |
+
11 12 1 6
|
| 30 |
+
M END
|
| 31 |
+
$$$$
|
posex_set/astex_diverse_set/1HWW_SWA/1HWW_SWA_ligand_start_conf.sdf
ADDED
|
@@ -0,0 +1,61 @@
|
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|
|
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|
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|
|
|
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|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1HWW_SWA_D
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
27 28 0 0 1 0 0 0 0 0999 V2000
|
| 5 |
+
-1.2461 -1.0840 0.1952 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.9619 -2.1040 -0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.0311 -0.7226 -0.5372 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.1928 0.6261 -0.8552 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.5085 1.5927 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.9920 1.2652 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.2099 -0.0013 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.5853 0.8795 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.3131 -0.1850 -0.2272 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.9537 0.3454 0.9024 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.2349 -1.1077 0.2321 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 16 |
+
0.9356 -0.9138 1.5909 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-0.9470 -1.5625 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.3605 -1.7113 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.0270 -1.3265 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.2552 2.6037 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.2608 1.3713 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.1534 0.9767 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.6519 2.0510 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-3.2753 -0.3397 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.1219 0.3172 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.8876 1.8909 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
1.8408 0.7724 -2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
3.0387 -0.7276 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
3.6011 1.0232 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.4737 -2.1679 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
0.8913 -1.7613 2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
1 2 1 0
|
| 33 |
+
1 3 1 0
|
| 34 |
+
1 7 1 0
|
| 35 |
+
3 4 1 0
|
| 36 |
+
3 11 1 0
|
| 37 |
+
4 5 1 0
|
| 38 |
+
4 8 1 0
|
| 39 |
+
5 6 1 0
|
| 40 |
+
6 7 1 0
|
| 41 |
+
8 9 1 0
|
| 42 |
+
9 10 1 0
|
| 43 |
+
9 11 1 0
|
| 44 |
+
11 12 1 0
|
| 45 |
+
1 13 1 1
|
| 46 |
+
2 14 1 0
|
| 47 |
+
3 15 1 6
|
| 48 |
+
5 16 1 0
|
| 49 |
+
5 17 1 0
|
| 50 |
+
6 18 1 0
|
| 51 |
+
6 19 1 0
|
| 52 |
+
7 20 1 0
|
| 53 |
+
7 21 1 0
|
| 54 |
+
8 22 1 0
|
| 55 |
+
8 23 1 0
|
| 56 |
+
9 24 1 6
|
| 57 |
+
10 25 1 0
|
| 58 |
+
11 26 1 1
|
| 59 |
+
12 27 1 0
|
| 60 |
+
M END
|
| 61 |
+
$$$$
|
posex_set/astex_diverse_set/1HWW_SWA/1HWW_SWA_ligands.sdf
ADDED
|
@@ -0,0 +1,31 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1HWW_SWA_D
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
12 13 0 0 1 0 0 0 0 0999 V2000
|
| 5 |
+
31.0850 66.8500 6.1040 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 6 |
+
31.6160 67.9930 5.4120 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
31.2910 67.0030 7.6490 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 8 |
+
30.7310 65.8070 8.3070 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
29.2560 65.6700 8.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
28.9520 65.4970 6.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
29.5540 66.6860 5.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
31.2840 65.7130 9.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
32.6480 66.4480 9.5970 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 14 |
+
33.7150 65.5340 9.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
32.7550 67.0820 8.1610 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 16 |
+
33.6410 66.3140 7.3190 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1 2 1 6
|
| 18 |
+
1 3 1 0
|
| 19 |
+
1 7 1 0
|
| 20 |
+
3 4 1 1
|
| 21 |
+
3 11 1 0
|
| 22 |
+
4 5 1 0
|
| 23 |
+
4 8 1 0
|
| 24 |
+
5 6 1 0
|
| 25 |
+
6 7 1 0
|
| 26 |
+
8 9 1 0
|
| 27 |
+
9 10 1 6
|
| 28 |
+
9 11 1 0
|
| 29 |
+
11 12 1 6
|
| 30 |
+
M END
|
| 31 |
+
$$$$
|
posex_set/astex_diverse_set/1HWW_SWA/1HWW_SWA_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|