Complexes after comparative docking

Receptor: model based on 3KFL 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
ME8_A_2 0.000 8.4 0.92 100.0 [[(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHOXY-HYDROXY-PHOSPHORYL] (2S)-2-AZANYL-4-METHYLSULFANYL-BUTANOATE 3KFL Raw