Complexes after comparative docking

Receptor: model based on 3KRE 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_7 0.000 3.2 0.39 38.4 1,2-ETHANEDIOL 3KRE Raw
EDO_A_4 0.000 2.0 0.52 21.4 1,2-ETHANEDIOL 3KRE Raw