PDB 3KQD deposited: 2009-11-17 modified: 2010-04-28
Title Factor xa in complex with the inhibitor 1-(3-(5-oxo-4,5- dihydro-1h-1,2,4-triazol-3-yl)phenyl)-6-(2'-(pyrrolidin-1- ylmethyl)biphenyl-4-yl)-3-(trifluoromethyl)-5,6-dihydro- 1h-pyrazolo[3,4-c]pyridin-7(4h)-one
Authors Alexander, R.S., Amparo, E., Kish, K., Knabb, R.M., Luettgen, J.M., Morin, P., Pinto, D.J., Quan, M.L., Rossi, K.A., Sheriff, S., Smallwood, A., Wexler, R.R., Woerner, F.J.
Structure factors resolution 2.75 rfactor 0.187 rfree 0.254
DPI 0.96 theoretical min: 0.45
Related PDB Entries 3FFG 3KQB 3KQC 3KQE

We have discovered that phenyltriazolinone is a novel and potent P1 moiety for coagulation factor Xa. X-ray structures of the inhibitors with a phenyltriazolinone in the P1 position revealed that the side chain of Asp189 has reoriented resulting in a novel S1 binding pocket which is larger in size to accommodate the phenyltriazolinone P1 substrate.

Bioorg.Med.Chem.Lett. 2010 Feb; 20(4):1373-1377 doi:10.1016/j.bmcl.2010.01.011

Cross References
Database source Identifier Description
ChEMBL Document CHEMBL1156909
PubMed 20100660 BMCLE8
Biomolecule Structure Assembly Serial Assembly Type Conformational State Chains Ligands Atoms
3KQD/1 3KQD 1 dimer 0 2 3 2008