Complexes after comparative docking

Receptor: model based on 3IN7 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
AYQ_A_3 0.000 7.5 0.83 94.3 (1R,2S,3R,1S ,1S") PHOSPHORIC ACID MONO(4-{2-[1-(1,2-DICARBAMOYLETHYLCARBAMOYL)-2-METHYLBUTYLCARBAMOYL]-3-METHYLCARBAMOYLCYCLOPROPYL}PHENYL) ESTER 3IN7 Raw