3KQB

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

Summary for 3KQB

• Entry DOI: 10.2210/pdb3kqb/pdb
• Related: 3KQC 3KQD 3KQE
• Descriptor: factor Xa heavy chain, factor Xa light chain, 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, ... (5 entities in total)
• Functional Keywords: glycoprotein, serine protease, plasma, blood coagulation factor, protein inhibitor complex, calcium- binding, blood coagulation, calcium, protease, secreted, egf-like domain, gamma-carboxyglutamic acid, hydrolase
• Biological source: Homo sapiens (human); More
• Total number of polymer chains: 2
• Total formula weight: 32668.84

Authors

Sheriff, S. (deposition date: 2009-11-17, release date: 2010-02-23, Last modification date: 2024-11-27)

Primary citation

Quan, M.L.,Pinto, D.J.,Rossi, K.A.,Sheriff, S.,Alexander, R.S.,Amparo, E.,Kish, K.,Knabb, R.M.,Luettgen, J.M.,Morin, P.,Smallwood, A.,Woerner, F.J.,Wexler, R.R.
Phenyltriazolinones as potent factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 20:1373-1377, 2010

PubMed Abstract: 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.

PubMed: 20100660
DOI: 10.1016/j.bmcl.2010.01.011

Experimental method

X-RAY DIFFRACTION (2.25 Å)