Summary
PDB 3KQB deposited: 2009-11-17 modified: 2010-04-28
Title Factor xa in complex with the inhibitor n-(3-fluoro-2'- (methylsulfonyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1h- 1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-1h- pyrazole-5-carboxamide
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.
Method X-RAY DIFFRACTION
Structure factors resolution 2.25 rfactor 0.186 rfree 0.221
DPI 0.52 theoretical min: 0.24
Related PDB Entries 3FFG 3KQC 3KQD 3KQE
Citations

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
3KQB/1 3KQB 1 dimer 0 2 3 2123