Complexes after comparative docking

Receptor: model based on 3SMQ chain:A
& Ligands found in homologous templates


Theoretical pKd : [ ‹nMol | ‹μMol | ‹mMol | ›mMol] - Values:

Score for Scwrl (Unconserved side chains of binding site are recalculated) model :

Result RMS (ca) pKd Avg. Q PSim Ligand Name : Origin Transfer
SAH_B_2 0.423 5.5 0.95 0.0 S-ADENOSYL-L-HOMOCYSTEINE 1F3L Raw
SAH_A_2 0.429 5.9 0.96 0.0 S-ADENOSYL-L-HOMOCYSTEINE 2FYT Raw
SAH_A_2 0.435 6.1 0.95 0.0 S-ADENOSYL-L-HOMOCYSTEINE 4HC4 Raw
SAH_A_2 0.472 5.6 0.97 0.0 S-ADENOSYL-L-HOMOCYSTEINE 1ORI Raw
SAH_C_3 0.479 6.2 0.96 0.0 S-ADENOSYL-L-HOMOCYSTEINE 1ORH Raw
SAH_A_6 0.551 5.6 0.97 0.0 S-ADENOSYL-L-HOMOCYSTEINE 1OR8 Raw
CHAIN_C_3 0.590 4.0 0.38 0.0 Substrate peptide 1OR8 Raw
SAH_A_2 0.603 5.4 0.96 0.0 S-ADENOSYL-L-HOMOCYSTEINE 3Q7E Raw
CHAIN_B_2 0.764 3.9 0.39 0.0 Substrate peptide 1OR8 Raw
CHAIN_D_4 0.798 3.0 0.45 0.0 Substrate peptide 1OR8 Raw
0XU_A_4 1.029 5.8 0.92 0.0 (2S,5S,6E)-2,5-DIAMINO-6-[(3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYDIHYDROFURAN-2(3H)-YLIDENE]HEXANOIC ACID 4GQB Raw
CHAIN_C_3 1.349 Error 0.35 0.0 Histone H4 peptide 4GQB Raw
BEN_A_3 2.688 0.8 0.43 0.0 BENZAMIDINE 3B3J Raw
BEN_A_5 2.797 Error 0.61 0.0 BENZAMIDINE 3B3J Raw
BEN_A_5 2.797 Error 0.61 0.0 BENZAMIDINE 3B3J Raw