3KQC

Factor xa in complex with the inhibitor 6-(2'- (methylsulfonyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1h- 1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-5,6- dihydro-1h-pyrazolo[3,4-c]pyridin-7(4h)-one

Summary for 3KQC

• Entry DOI: 10.2210/pdb3kqc/pdb
• Related: 3KQB 3KQD 3KQE
• Descriptor: factor Xa heavy chain, factor Xa light chain, 6-(2'-(METHYLSULFONYL)BIPHENYL-4-YL)-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE, ... (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: 32676.88

Authors

Sheriff, S. (deposition date: 2009-11-17, release date: 2010-02-23, Last modification date: 2024-10-16)

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 (2.2 Å)