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id
stringlengths
5
7
input_receptor
stringlengths
97
99
input_ligand
stringlengths
48
1.55k
input_template
stringlengths
97
99
T1124
data/casp15_set/casp15_holo_aligned_predicted_structures/T1124_holo_aligned_predicted_protein.pdb
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O|N[C@@H](Cc1ccc(O)cc1)C(=O)O|N[C@@H](Cc1ccc(O)cc1)C(=O)O
data/casp15_set/casp15_holo_aligned_predicted_structures/T1124_holo_aligned_predicted_protein.pdb
T1170
data/casp15_set/casp15_holo_aligned_predicted_structures/T1170_holo_aligned_predicted_protein.pdb
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O|[Mg+2]|[Mg+2]|[Mg+2]|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O|[Mg+2]
data/casp15_set/casp15_holo_aligned_predicted_structures/T1170_holo_aligned_predicted_protein.pdb
T1186
data/casp15_set/casp15_holo_aligned_predicted_structures/T1186_holo_aligned_predicted_protein.pdb
Cc1onc(c1C(=O)N[C@H](C=O)[C@@H]1N[C@@H](C(O)=O)C(C)(C)S1)-c1c(Cl)cccc1Cl
data/casp15_set/casp15_holo_aligned_predicted_structures/T1186_holo_aligned_predicted_protein.pdb
T1181
data/casp15_set/casp15_holo_aligned_predicted_structures/T1181_holo_aligned_predicted_protein.pdb
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C(=O)N[C@@H](CO)C([O-])=O)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O[C@@H]6OC(C(=O)N[C@@H](CO)C([O-])=O)=C[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O|CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C(=O)N[C@@H](CO)C([O-])=O)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O[C@@H]6OC(C(=O)N[C@@H](CO)C([O-])=O)=C[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O|CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C(=O)N[C@@H](CO)C([O-])=O)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O[C@@H]6OC(C(=O)N[C@@H](CO)C([O-])=O)=C[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O|CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C(=O)N[C@@H](CO)C([O-])=O)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O[C@@H]6OC(C(=O)N[C@@H](CO)C([O-])=O)=C[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O|[Zn+2]|[Zn+2]|[Zn+2]|[Ca+2]|CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C(=O)N[C@@H](CO)C([O-])=O)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O[C@@H]6OC(C(=O)N[C@@H](CO)C([O-])=O)=C[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O
data/casp15_set/casp15_holo_aligned_predicted_structures/T1181_holo_aligned_predicted_protein.pdb
T1187
data/casp15_set/casp15_holo_aligned_predicted_structures/T1187_holo_aligned_predicted_protein.pdb
CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O|CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
data/casp15_set/casp15_holo_aligned_predicted_structures/T1187_holo_aligned_predicted_protein.pdb
T1158v1
data/casp15_set/casp15_holo_aligned_predicted_structures/T1158v1_holo_aligned_predicted_protein.pdb
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O
data/casp15_set/casp15_holo_aligned_predicted_structures/T1158v1_holo_aligned_predicted_protein.pdb
H1172v2
data/casp15_set/casp15_holo_aligned_predicted_structures/H1172v2_holo_aligned_predicted_protein.pdb
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O|[Mg+2]|[Mg+2]|[Mg+2]
data/casp15_set/casp15_holo_aligned_predicted_structures/H1172v2_holo_aligned_predicted_protein.pdb
T1158v2
data/casp15_set/casp15_holo_aligned_predicted_structures/T1158v2_holo_aligned_predicted_protein.pdb
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O
data/casp15_set/casp15_holo_aligned_predicted_structures/T1158v2_holo_aligned_predicted_protein.pdb
H1172v3
data/casp15_set/casp15_holo_aligned_predicted_structures/H1172v3_holo_aligned_predicted_protein.pdb
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O|[Mg+2]|[Mg+2]
data/casp15_set/casp15_holo_aligned_predicted_structures/H1172v3_holo_aligned_predicted_protein.pdb
H1172v1
data/casp15_set/casp15_holo_aligned_predicted_structures/H1172v1_holo_aligned_predicted_protein.pdb
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O|[Mg+2]|[Mg+2]|[Mg+2]
data/casp15_set/casp15_holo_aligned_predicted_structures/H1172v1_holo_aligned_predicted_protein.pdb
H1172v4
data/casp15_set/casp15_holo_aligned_predicted_structures/H1172v4_holo_aligned_predicted_protein.pdb
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O|[Mg+2]|[Mg+2]|[Mg+2]
data/casp15_set/casp15_holo_aligned_predicted_structures/H1172v4_holo_aligned_predicted_protein.pdb
T1127v2
data/casp15_set/casp15_holo_aligned_predicted_structures/T1127v2_holo_aligned_predicted_protein.pdb
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS|CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS|O=S(=O)(O)CCN1CCN(CCO)CC1|O=S(=O)(O)CCN1CCN(CCO)CC1|C[C@H](O)CC(C)(C)O
data/casp15_set/casp15_holo_aligned_predicted_structures/T1127v2_holo_aligned_predicted_protein.pdb
H1171v1
data/casp15_set/casp15_holo_aligned_predicted_structures/H1171v1_holo_aligned_predicted_protein.pdb
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]
data/casp15_set/casp15_holo_aligned_predicted_structures/H1171v1_holo_aligned_predicted_protein.pdb
T1152
data/casp15_set/casp15_holo_aligned_predicted_structures/T1152_holo_aligned_predicted_protein.pdb
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3NC(C)=O)C(O)C2NC(C)=O)C1O
data/casp15_set/casp15_holo_aligned_predicted_structures/T1152_holo_aligned_predicted_protein.pdb
T1188
data/casp15_set/casp15_holo_aligned_predicted_structures/T1188_holo_aligned_predicted_protein.pdb
Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C|Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C|[Cd+2]|[Cd+2]|[Co+2]
data/casp15_set/casp15_holo_aligned_predicted_structures/T1188_holo_aligned_predicted_protein.pdb
T1146
data/casp15_set/casp15_holo_aligned_predicted_structures/T1146_holo_aligned_predicted_protein.pdb
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
data/casp15_set/casp15_holo_aligned_predicted_structures/T1146_holo_aligned_predicted_protein.pdb
T1158v3
data/casp15_set/casp15_holo_aligned_predicted_structures/T1158v3_holo_aligned_predicted_protein.pdb
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C
data/casp15_set/casp15_holo_aligned_predicted_structures/T1158v3_holo_aligned_predicted_protein.pdb
H1171v2
data/casp15_set/casp15_holo_aligned_predicted_structures/H1171v2_holo_aligned_predicted_protein.pdb
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O|[Mg+2]|[Mg+2]|[Mg+2]
data/casp15_set/casp15_holo_aligned_predicted_structures/H1171v2_holo_aligned_predicted_protein.pdb
H1135
data/casp15_set/casp15_holo_aligned_predicted_structures/H1135_holo_aligned_predicted_protein.pdb
[Cl-]|[Cl-]|[Cl-]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]
data/casp15_set/casp15_holo_aligned_predicted_structures/H1135_holo_aligned_predicted_protein.pdb
T1158v4
data/casp15_set/casp15_holo_aligned_predicted_structures/T1158v4_holo_aligned_predicted_protein.pdb
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N|C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N|[Mg+2]|[Mg+2]
data/casp15_set/casp15_holo_aligned_predicted_structures/T1158v4_holo_aligned_predicted_protein.pdb

The CASP15 dataset accompanying the PoseBench manuscript and benchmarking suite.

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