Complexes after comparative docking

Receptor: model based on 3A40 chain:X
& 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
23R_X_2 0.000 11.8 0.67 90.1 (1S,2S,3R,5Z,7E,14BETA,17ALPHA,23R)-23-(2-HYDROXY-2-METHYLPROPYL)-2-METHYL-20,24-EPOXY-9,10-SECOCHOLA-5,7,10-TRIENE-1,3-DIOL 3A40 Raw