Complexes after comparative docking

Receptor: model based on 4HSG 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_A_2 0.389 4.8 0.81 0.0 S-ADENOSYL-L-HOMOCYSTEINE 2FYT Raw
SAH_A_2 0.410 5.4 0.95 0.0 S-ADENOSYL-L-HOMOCYSTEINE 4HC4 Raw
SAH_B_2 0.428 4.9 0.81 0.0 S-ADENOSYL-L-HOMOCYSTEINE 1F3L Raw
SAH_A_2 0.433 4.5 0.95 0.0 S-ADENOSYL-L-HOMOCYSTEINE 1ORI Raw
SAH_A_6 0.474 4.6 0.97 0.0 S-ADENOSYL-L-HOMOCYSTEINE 1OR8 Raw
SAH_C_3 0.494 4.6 0.96 0.0 S-ADENOSYL-L-HOMOCYSTEINE 1ORH Raw
SAH_A_2 0.506 4.7 0.87 0.0 S-ADENOSYL-L-HOMOCYSTEINE 3Q7E Raw
CHAIN_C_3 0.542 4.2 0.4 0.0 Substrate peptide 1OR8 Raw
CHAIN_B_2 0.748 3.9 0.39 0.0 Substrate peptide 1OR8 Raw
CHAIN_D_4 0.775 2.9 0.45 0.0 Substrate peptide 1OR8 Raw
0XU_A_4 1.022 5.3 0.83 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 1.543 Error 0.36 0.0 Histone H4 peptide 4GQB Raw
BEN_A_3 2.500 0.1 0.46 0.0 BENZAMIDINE 3B3J Raw
BEN_A_5 2.846 Error 0.61 0.0 BENZAMIDINE 3B3J Raw
BEN_A_5 2.846 Error 0.61 0.0 BENZAMIDINE 3B3J Raw