Dataset Viewer
id
stringlengths 8
8
| input_receptor
stringlengths 114
114
| input_ligand
stringlengths 28
1.63k
| input_template
stringlengths 114
114
|
|---|---|---|---|
1MMV_3AR | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1MMV_3AR_holo_aligned_predicted_protein.pdb | CC(=O)[O-]|CC(=O)[O-]|CCC1C(C)C2C[C@@H]3[C@H](CC)C(C)[C@@H]4C[C@@H]5[C@@H](C)[C@H](CCC(O)O)C6C[C@@H]7C(CCC(O)O)[C@@H](C)[C@@H]8C[C@H]1N2[Fe@SP2](N65)(N34)N78|CCCNC(=[NH2+])NCCC[C@H](N)C(=O)O|CC[C@@H]1C(C)[C@H]2C[C@@H]3[C@H](CC)C(C)[C@@H]4C[C@@H]5C(C)[C@H](CCC(O)O)C6C[C@@H]7C(CCC(O)O)[C@@H](C)C8C[C@H]1N2[Fe@SP1](N87)(N65)N34|C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1|C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1|[Zn+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1MMV_3AR_holo_aligned_predicted_protein.pdb |
1L2S_STC | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1L2S_STC_holo_aligned_predicted_protein.pdb | O=C(O)c1sccc1S(=O)(=O)Nc1ccc(Cl)cc1 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1L2S_STC_holo_aligned_predicted_protein.pdb |
1N46_PFA | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1N46_PFA_holo_aligned_predicted_protein.pdb | Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(C(C)C)c1 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1N46_PFA_holo_aligned_predicted_protein.pdb |
1Y6B_AAX | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1Y6B_AAX_holo_aligned_predicted_protein.pdb | COc1ccc(S(=O)(=O)NCC2CC2)cc1Nc1ncc(-c2cccc(-c3cccnc3)c2)o1 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1Y6B_AAX_holo_aligned_predicted_protein.pdb |
1YWR_LI9 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1YWR_LI9_holo_aligned_predicted_protein.pdb | C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C3CCNCC3)n2C)n1)c1ccccc1 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1YWR_LI9_holo_aligned_predicted_protein.pdb |
1YV3_BIT | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1YV3_BIT_holo_aligned_predicted_protein.pdb | Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccccc3)C1=N2|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|O=[V]([O-])([O-])[O-]|OCCO|[Mg+2]|[Mg+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1YV3_BIT_holo_aligned_predicted_protein.pdb |
1R9O_FLP | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1R9O_FLP_holo_aligned_predicted_protein.pdb | CCC1C(C)[C@H]2C[C@H]3C(C)C(CCC(O)O)[C@H]4C[C@H]5[C@H](CCC(O)O)[C@@H](C)[C@@H]6C[C@H]7C(CC)C(C)[C@H]8CC1N2[Fe@SP3](N43)(N87)N65|C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1|OCC(O)CO | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1R9O_FLP_holo_aligned_predicted_protein.pdb |
1IG3_VIB | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1IG3_VIB_holo_aligned_predicted_protein.pdb | Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1IG3_VIB_holo_aligned_predicted_protein.pdb |
1R58_AO5 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1R58_AO5_holo_aligned_predicted_protein.pdb | CC(C)SCC[C@@H](N)[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1|[Mn+2]|[Mn+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1R58_AO5_holo_aligned_predicted_protein.pdb |
1YGC_905 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1YGC_905_holo_aligned_predicted_protein.pdb | CCOc1cc(OCC)c(F)c([C@@H](Nc2ccc(C(=N)N)c(O)c2)C(=O)NS(=O)(=O)c2cccc(N)c2)c1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Ca+2]|[Ca+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1YGC_905_holo_aligned_predicted_protein.pdb |
1GPK_HUP | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1GPK_HUP_holo_aligned_predicted_protein.pdb | C/C=C1\[C@@H]2C=C(C)C[C@@]1(N)c1ccc(=O)[nH]c1C2|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1GPK_HUP_holo_aligned_predicted_protein.pdb |
1HNN_SKF | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1HNN_SKF_holo_aligned_predicted_protein.pdb | NS(=O)(=O)c1ccc2c(c1)CNCC2|Nc1ncnc2c1ncn2C1OC(CSCCC(N)C(=O)O)C(O)C1O|Nc1ncnc2c1ncn2C1OC(CSCCC(N)C(=O)O)C(O)C1O | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1HNN_SKF_holo_aligned_predicted_protein.pdb |
1K3U_IAD | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1K3U_IAD_holo_aligned_predicted_protein.pdb | CC1NC[C@@H](CO[PH](O)(O)O)C(C)C1O|O=C(O)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O|[Na+] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1K3U_IAD_holo_aligned_predicted_protein.pdb |
1Q1G_MTI | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1Q1G_MTI_holo_aligned_predicted_protein.pdb | CC(C)O|CC(C)O|CC(C)O|CC(C)O|CC(C)O|CC(C)O|CC(C)O|CC(C)O|CC(C)O|CSC[C@H]1[NH2+][C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1Q1G_MTI_holo_aligned_predicted_protein.pdb |
1GM8_SOX | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1GM8_SOX_holo_aligned_predicted_protein.pdb | CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2[S@H]1O|[Ca+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1GM8_SOX_holo_aligned_predicted_protein.pdb |
1OPK_P16 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1OPK_P16_holo_aligned_predicted_protein.pdb | CCCCCCCCCCCCCC(=O)O|Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21|OCC(O)CO | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1OPK_P16_holo_aligned_predicted_protein.pdb |
1U1C_BAU | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1U1C_BAU_holo_aligned_predicted_protein.pdb | O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|O=c1[nH]c(=O)n(COCCO)cc1Cc1ccccc1|[K+]|[K+]|[K+] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1U1C_BAU_holo_aligned_predicted_protein.pdb |
1T46_STI | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1T46_STI_holo_aligned_predicted_protein.pdb | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1T46_STI_holo_aligned_predicted_protein.pdb |
1HQ2_PH2 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1HQ2_PH2_holo_aligned_predicted_protein.pdb | CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|Nc1nc2c(c(=O)[nH]1)N=C(CO)CN2|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|[Cl-]|[Mg+2]|[Mg+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1HQ2_PH2_holo_aligned_predicted_protein.pdb |
1N2V_BDI | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1N2V_BDI_holo_aligned_predicted_protein.pdb | CCCCc1nc2c(=O)[nH][nH]c(=O)c2[nH]1|[Zn+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1N2V_BDI_holo_aligned_predicted_protein.pdb |
1S19_MC9 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1S19_MC9_holo_aligned_predicted_protein.pdb | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1S19_MC9_holo_aligned_predicted_protein.pdb |
1OYT_FSN | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1OYT_FSN_holo_aligned_predicted_protein.pdb | NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1|OCCCC(O)O|[Ca+2]|[Na+] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1OYT_FSN_holo_aligned_predicted_protein.pdb |
1XM6_5RM | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1XM6_5RM_holo_aligned_predicted_protein.pdb | CCCOc1cc([C@]2(C)CNC(=O)O2)ccc1OC|[Mg+2]|[Mg+2]|[Zn+2]|[Zn+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1XM6_5RM_holo_aligned_predicted_protein.pdb |
1TZ8_DES | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1TZ8_DES_holo_aligned_predicted_protein.pdb | CC(=O)[O-]|CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1|CS(C)=O|O=C([O-])[O-]|OCC(O)CO|OCC(O)CO | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1TZ8_DES_holo_aligned_predicted_protein.pdb |
2BSM_BSM | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/2BSM_BSM_holo_aligned_predicted_protein.pdb | CCNC(=O)c1n[nH]c(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1|N | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/2BSM_BSM_holo_aligned_predicted_protein.pdb |
1P2Y_NCT | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1P2Y_NCT_holo_aligned_predicted_protein.pdb | CCC1C(C)[C@@H]2C[C@H]3C(CC)[C@H](C)C4CC5C(C)[C@@H](CCC(O)O)[C@H]6C[C@@H]7[C@@H](CCC(O)O)C(C)[C@H]8C[C@H]1N2[Fe@SP2](N56)(N43)N87|CN1CCC[C@H]1c1cccnc1 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1P2Y_NCT_holo_aligned_predicted_protein.pdb |
1V0P_PVB | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1V0P_PVB_holo_aligned_predicted_protein.pdb | CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1V0P_PVB_holo_aligned_predicted_protein.pdb |
1KZK_JE2 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1KZK_JE2_holo_aligned_predicted_protein.pdb | Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C|OCCO|OCCO|OCCO|OCCO|OCCO|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1KZK_JE2_holo_aligned_predicted_protein.pdb |
1R55_097 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1R55_097_holo_aligned_predicted_protein.pdb | CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C|C[C@@H](O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|C[C@H](O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|[Ca+2]|[Cl-]|[Cl-]|[Zn+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1R55_097_holo_aligned_predicted_protein.pdb |
1SG0_STL | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1SG0_STL_holo_aligned_predicted_protein.pdb | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1|[Zn+2]|[Zn+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1SG0_STL_holo_aligned_predicted_protein.pdb |
1L7F_BCZ | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1L7F_BCZ_holo_aligned_predicted_protein.pdb | CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N|OCC(O)CO|OCC(O)CO|OCC(O)CO|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|[Ca+2]|[Ca+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1L7F_BCZ_holo_aligned_predicted_protein.pdb |
1NAV_IH5 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1NAV_IH5_holo_aligned_predicted_protein.pdb | CC(C)c1cc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)ccc1O|O=S(=O)([O-])[O-] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1NAV_IH5_holo_aligned_predicted_protein.pdb |
1W2G_THM | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1W2G_THM_holo_aligned_predicted_protein.pdb | CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O|N|N | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1W2G_THM_holo_aligned_predicted_protein.pdb |
1Z95_198 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1Z95_198_holo_aligned_predicted_protein.pdb | C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1|O=S(=O)([O-])[O-] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1Z95_198_holo_aligned_predicted_protein.pdb |
1YVF_PH7 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1YVF_PH7_holo_aligned_predicted_protein.pdb | O=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1|O=P([O-])([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Cl-] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1YVF_PH7_holo_aligned_predicted_protein.pdb |
1X8X_TYR | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1X8X_TYR_holo_aligned_predicted_protein.pdb | N[C@@H](Cc1ccc(O)cc1)C(=O)O|O=S(=O)([O-])[O-] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1X8X_TYR_holo_aligned_predicted_protein.pdb |
1HWI_115 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1HWI_115_holo_aligned_predicted_protein.pdb | CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1HWI_115_holo_aligned_predicted_protein.pdb |
1S3V_TQD | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1S3V_TQD_holo_aligned_predicted_protein.pdb | COc1cc(N(C)C[C@@H]2CCC3=C(C2)C(N)=N[C@@H](N)N3)cc(OC)c1OC|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1S3V_TQD_holo_aligned_predicted_protein.pdb |
1W1P_GIO | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1W1P_GIO_holo_aligned_predicted_protein.pdb | N|O=C1NCC(=O)N2CCC[C@@H]12|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1W1P_GIO_holo_aligned_predicted_protein.pdb |
1U4D_DBQ | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1U4D_DBQ_holo_aligned_predicted_protein.pdb | NC1=N/C(=C2/CCNC(=O)c3[nH]ccc32)C(=O)N1|[Cl-] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1U4D_DBQ_holo_aligned_predicted_protein.pdb |
1V4S_MRK | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1V4S_MRK_holo_aligned_predicted_protein.pdb | Cn1ccnc1Sc1cc(C(=O)Nc2nccs2)c(N)cc1F|OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O|[Na+] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1V4S_MRK_holo_aligned_predicted_protein.pdb |
1OF1_SCT | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1OF1_SCT_holo_aligned_predicted_protein.pdb | Cc1cn([C@@]23C[C@H](O)[C@@H](CO)[C@@H]2C3)c(=O)[nH]c1=O|N|N|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1OF1_SCT_holo_aligned_predicted_protein.pdb |
1V48_HA1 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1V48_HA1_holo_aligned_predicted_protein.pdb | Nc1nc2c(ncn2CCCCC(F)(F)P(=O)(O)O)c(=O)[nH]1|[Mg+2]|[Zn+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1V48_HA1_holo_aligned_predicted_protein.pdb |
1Q4G_BFL | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1Q4G_BFL_holo_aligned_predicted_protein.pdb | CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|CC[C@@H]1[C@@H](C)C2CC3[C@H](C)[C@@H](CCC(O)O)C4C[C@@H]5[C@@H](CCC(O)O)C(C)[C@H]6C[C@@H]7[C@H](CC)C(C)[C@@H]8C[C@@H]1N2[Fe@SP1](N34)(N65)N78|CC[C@@H]1[C@@H](C)[C@@H]2CC3[C@@H](CC)[C@@H](C)C4C[C@@H]5[C@@H](C)[C@H](CCC(O)O)C6CC7[C@@H](CCC(O)O)C(C)C8C[C@H]1N2[Fe@SP3](N87)(N34)N65|C[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1Q4G_BFL_holo_aligned_predicted_protein.pdb |
1JJE_BYS | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1JJE_BYS_holo_aligned_predicted_protein.pdb | CC(=O)[O-]|CC(=O)[O-]|O=C(O)[C@@H](Cc1ccccc1)[C@H](Cc1ccc2c(c1)OCO2)C(=O)O|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1JJE_BYS_holo_aligned_predicted_protein.pdb |
1XOQ_ROF | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1XOQ_ROF_holo_aligned_predicted_protein.pdb | O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|[Mg+2]|[Mg+2]|[Zn+2]|[Zn+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1XOQ_ROF_holo_aligned_predicted_protein.pdb |
1M2Z_DEX | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1M2Z_DEX_holo_aligned_predicted_protein.pdb | CCCCCCCC|CCO[C@H]1OC(CO)C(O)C(O)C1O|C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO|OCC1OC[C@H](O)C(O)[C@H]1O|OC[C@H]1OC(O)[C@@H](O)C(O)C1O | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1M2Z_DEX_holo_aligned_predicted_protein.pdb |
1P62_GEO | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1P62_GEO_holo_aligned_predicted_protein.pdb | Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|[Mg+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1P62_GEO_holo_aligned_predicted_protein.pdb |
1LRH_NLA | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1LRH_NLA_holo_aligned_predicted_protein.pdb | CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|O=C(O)Cc1cccc2ccccc12|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1LRH_NLA_holo_aligned_predicted_protein.pdb |
1SJ0_E4D | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1SJ0_E4D_holo_aligned_predicted_protein.pdb | Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCCC3)cc2)cc1 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1SJ0_E4D_holo_aligned_predicted_protein.pdb |
1MEH_MOA | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1MEH_MOA_holo_aligned_predicted_protein.pdb | COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2|O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O|[K+] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1MEH_MOA_holo_aligned_predicted_protein.pdb |
1PMN_984 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1PMN_984_holo_aligned_predicted_protein.pdb | CCCn1c(C2CCN(C)CC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CC2)n1 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1PMN_984_holo_aligned_predicted_protein.pdb |
1SQN_NDR | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1SQN_NDR_holo_aligned_predicted_protein.pdb | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1SQN_NDR_holo_aligned_predicted_protein.pdb |
1GKC_NFH | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1GKC_NFH_holo_aligned_predicted_protein.pdb | CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)CN(O)C=O)C(C)(C)C|[Ca+2]|[Ca+2]|[Ca+2]|[Ca+2]|[Ca+2]|[Ca+2]|[Ca+2]|[Ca+2]|[Ca+2]|[Ca+2]|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1GKC_NFH_holo_aligned_predicted_protein.pdb |
1T40_ID5 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1T40_ID5_holo_aligned_predicted_protein.pdb | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|O=C(O)COc1cc(F)ccc1C(=O)NCc1nc2c(F)c(F)cc(F)c2s1 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1T40_ID5_holo_aligned_predicted_protein.pdb |
1UML_FR4 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1UML_FR4_holo_aligned_predicted_protein.pdb | NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCc4ccccc4)cc32)cn1|[Zn+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1UML_FR4_holo_aligned_predicted_protein.pdb |
1UNL_RRC | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1UNL_RRC_holo_aligned_predicted_protein.pdb | CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1|N|N | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1UNL_RRC_holo_aligned_predicted_protein.pdb |
1OF6_DTY | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1OF6_DTY_holo_aligned_predicted_protein.pdb | N[C@@H](Cc1ccc(O)cc1)C(=O)O|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1OF6_DTY_holo_aligned_predicted_protein.pdb |
1JD0_AZM | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1JD0_AZM_holo_aligned_predicted_protein.pdb | CC(=O)Nc1nnc(S(N)(=O)=O)s1|[Zn+2]|[Zn+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1JD0_AZM_holo_aligned_predicted_protein.pdb |
1N2J_PAF | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1N2J_PAF_holo_aligned_predicted_protein.pdb | CC(C)(CO)[C@@H](O)C(=O)[O-]|CCO|CCO|CCO|CCO|CCO|NCCC(=O)O|NCCC(=O)O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1N2J_PAF_holo_aligned_predicted_protein.pdb |
1J3J_CP6 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1J3J_CP6_holo_aligned_predicted_protein.pdb | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|O=c1ccn(C2CC(O)C(COP(=O)(O)O)O2)c(=O)[nH]1|O=c1ccn(C2CC(O)C(COP(=O)(O)O)O2)c(=O)[nH]1 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1J3J_CP6_holo_aligned_predicted_protein.pdb |
1MZC_BNE | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1MZC_BNE_holo_aligned_predicted_protein.pdb | CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O|CC[C@@]1(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O|OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O|[Zn+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1MZC_BNE_holo_aligned_predicted_protein.pdb |
1OWE_675 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1OWE_675_holo_aligned_predicted_protein.pdb | N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)ccc2c1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1OWE_675_holo_aligned_predicted_protein.pdb |
1T9B_1CS | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1T9B_1CS_holo_aligned_predicted_protein.pdb | CCCCCOP(=O)(O)OP(=O)(O)O|CCOP(=O)(O)OP(=O)(O)O|COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1ncc(CN)c(N)n1|Cc1ncc(CNC(C)CS)c(N)n1|[K+]|[K+]|[Mg+2]|[Mg+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1T9B_1CS_holo_aligned_predicted_protein.pdb |
1JLA_TNK | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1JLA_TNK_holo_aligned_predicted_protein.pdb | CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O|NC(CO)C[SH](O)O | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1JLA_TNK_holo_aligned_predicted_protein.pdb |
2BR1_PFP | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/2BR1_PFP_holo_aligned_predicted_protein.pdb | COc1ccc(-c2oc3ncnc(NCCO)c3c2-c2ccc(OC)cc2)cc1|O=S(=O)([O-])[O-]|[O-][SH](O)O | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/2BR1_PFP_holo_aligned_predicted_protein.pdb |
1G9V_RQ3 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1G9V_RQ3_holo_aligned_predicted_protein.pdb | CCC1C2C[C@@H]3C(C)C(CC)[C@@H]4C[C@@H]5C(C)C(CCC(O)O)[C@@H]6C[C@@H]7[C@H](CCC(O)O)[C@H](C)C8CC([C@H]1C)N2[Fe@SP1](N87)(N56)N34|CCC1[C@@H](C)[C@H]2C[C@H]3[C@@H](CC)C(C)[C@H]4C[C@@H]5C(C)[C@@H](CCC(O)O)[C@H]6C[C@@H]7C(CCC(O)O)[C@H](C)[C@H]8C[C@@H]1N2[Fe@SP2](N56)(N78)N43|CC[C@@H]1C(C)C2CC3C(C)[C@@H](CCC(O)O)C4CC5C(CCC(O)O)[C@@H](C)[C@H]6CC7[C@H](CC)[C@H](C)[C@H]8CC1N2[Fe@SP3](N34)(N78)N56|CC[C@@H]1C(C)C2C[C@H]3[C@@H](CC)C(C)[C@H]4CC5[C@H](C)[C@H](CCC(O)O)C6C[C@H]7[C@@H](CCC(O)O)C(C)C8C[C@@H]1N2[Fe@SP2](N65)(N87)N43|Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1G9V_RQ3_holo_aligned_predicted_protein.pdb |
2BM2_PM2 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/2BM2_PM2_holo_aligned_predicted_protein.pdb | N|N|N|N|NCc1cccc(C2CCN(C(=O)c3cncc(CCc4ccccc4)c3)CC2)c1 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/2BM2_PM2_holo_aligned_predicted_protein.pdb |
1XOZ_CIA | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1XOZ_CIA_holo_aligned_predicted_protein.pdb | CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O|[Mg+2]|[Zn+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1XOZ_CIA_holo_aligned_predicted_protein.pdb |
1SQ5_PAU | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1SQ5_PAU_holo_aligned_predicted_protein.pdb | CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1SQ5_PAU_holo_aligned_predicted_protein.pdb |
1YQY_915 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1YQY_915_holo_aligned_predicted_protein.pdb | Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCOCC2)ccc1F|[Zn+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1YQY_915_holo_aligned_predicted_protein.pdb |
1IA1_TQ3 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1IA1_TQ3_holo_aligned_predicted_protein.pdb | NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|Nc1nc(N)c2c(Sc3ccccc3)cccc2n1|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1IA1_TQ3_holo_aligned_predicted_protein.pdb |
1HVY_D16 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1HVY_D16_holo_aligned_predicted_protein.pdb | Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1|O=c1ccn(C2CC(O)C(COP(=O)(O)O)O2)c(=O)[nH]1|O=c1ccn(C2CC(O)C(COP(=O)(O)O)O2)c(=O)[nH]1|O=c1ccn(C2CC(O)C(COP(=O)(O)O)O2)c(=O)[nH]1|O=c1ccn(C2CC(O)C(COP(=O)(O)O)O2)c(=O)[nH]1|OCCS|OCCS|OCCS|OCCS | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1HVY_D16_holo_aligned_predicted_protein.pdb |
1HWW_SWA | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1HWW_SWA_holo_aligned_predicted_protein.pdb | CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|C[C@@H](O)CC(C)(C)O|O[C@H]1[C@H]2[C@H](O)CCCN2C[C@H]1O|[Zn+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1HWW_SWA_holo_aligned_predicted_protein.pdb |
1TT1_KAI | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1TT1_KAI_holo_aligned_predicted_protein.pdb | C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1TT1_KAI_holo_aligned_predicted_protein.pdb |
1Q41_IXM | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1Q41_IXM_holo_aligned_predicted_protein.pdb | O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1Q41_IXM_holo_aligned_predicted_protein.pdb |
1N1M_A3M | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1N1M_A3M_holo_aligned_predicted_protein.pdb | CC(C)[C@H](N)C(=O)N1CCCC1|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O|C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O|C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|[Hg+2]|[Hg+2]|[Hg+2]|[Hg+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1N1M_A3M_holo_aligned_predicted_protein.pdb |
1KE5_LS1 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1KE5_LS1_holo_aligned_predicted_protein.pdb | CNS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1KE5_LS1_holo_aligned_predicted_protein.pdb |
1HP0_AD3 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1HP0_AD3_holo_aligned_predicted_protein.pdb | Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O|[Ca+2]|[Ca+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1HP0_AD3_holo_aligned_predicted_protein.pdb |
1UOU_CMU | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1UOU_CMU_holo_aligned_predicted_protein.pdb | N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1UOU_CMU_holo_aligned_predicted_protein.pdb |
1TOW_CRZ | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1TOW_CRZ_holo_aligned_predicted_protein.pdb | O=C(O)CCCn1c2ccccc2c2ccccc21 | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1TOW_CRZ_holo_aligned_predicted_protein.pdb |
1LPZ_CMB | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1LPZ_CMB_holo_aligned_predicted_protein.pdb | Cc1cccc2c1cc(C(=O)NCc1cc(Cl)cc(Cl)c1)n2Cc1cccc(C(=N)N)c1|[Ca+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1LPZ_CMB_holo_aligned_predicted_protein.pdb |
1VCJ_IBA | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1VCJ_IBA_holo_aligned_predicted_protein.pdb | CCC(CC)Nc1cc(C(=O)O)ccc1N1C(=O)CC[C@@]1(CN)CO | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1VCJ_IBA_holo_aligned_predicted_protein.pdb |
1R1H_BIR | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1R1H_BIR_holo_aligned_predicted_protein.pdb | CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[P@](=O)(O)[C@H](C)N)C(=O)O|[Zn+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1R1H_BIR_holo_aligned_predicted_protein.pdb |
1OQ5_CEL | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1OQ5_CEL_holo_aligned_predicted_protein.pdb | Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1|[Zn+2] | data/astex_diverse_set/astex_diverse_holo_aligned_predicted_structures/1OQ5_CEL_holo_aligned_predicted_protein.pdb |
The Astex Diverse dataset accompanying the PoseBench manuscript and benchmarking suite.
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