Complexes after comparative docking

Receptor: model based on 3PY0 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
EDO_A_2 0.000 2.8 0.43 6.5 1,2-ETHANEDIOL 3PY0 Raw
SU9_A_4 0.000 5.6 0.65 65.9 (3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-2(3H)-ONE 3PY0 Raw