Complexes after comparative docking

Receptor: model based on 4RDD 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
3LU_A_2 0.000 3.8 0.75 95.7 1-({(2R)-4-CARBOXY-2-[(R)-CARBOXY{[(2R)-2-PHENYL-2-SULFOACETYL]AMINO}METHYL]-3,6-DIHYDRO-2H-1,3-THIAZIN-5-YL}METHYL)PYRIDINIUM 4RDD Raw