Summary
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.
Method X-RAY DIFFRACTION
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
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
3KQD/1 3KQD 1 dimer 0 2 3 2008