1X7A

Porcine Factor IXa Complexed to 1-{3-[amino(imino)methyl]phenyl}-N-[4-(1H-benzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

Summary for 1X7A

• Entry DOI: 10.2210/pdb1x7a/pdb
• Related: 1PFX
• Descriptor: Coagulation Factor IXa, Coagulation Factor IX, light chain, 1-{3-[AMINO(IMINO)METHYL]PHENYL}-N-[4-(1H-BENZIMIDAZOL-1-YL)-2-FLUOROPHENYL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE (3 entities in total)
• Functional Keywords: inhibition; x-ray structure, blood clotting, hydrolase
• Biological source: Sus scrofa (pig); More
• Cellular location: Secreted: P16293 P16293
• Total number of polymer chains: 2
• Total formula weight: 43018.47

Authors

Alexander, R.S.,Smallwood, A.M.,Smallheer, J.M.,Wang, J.,Wang, S.,Nakajima, S.,Rossi, K.A.,Barbera, F.,Burdick, D.,Luettgen, J.M. (deposition date: 2004-08-13, release date: 2005-08-16, Last modification date: 2024-10-16)

Primary citation

Smallheer, J.M.,Alexander, R.S.,Wang, J.,Wang, S.,Nakajima, S.,Rossi, K.A.,Smallwood, A.,Barbera, F.,Burdick, D.,Luettgen, J.M.,Knabb, R.M.,Wexler, R.R.,Jadhav, P.K.
SAR and factor IXa crystal structure of a dual inhibitor of factors IXa and Xa
Bioorg.Med.Chem.Lett., 14:5263-5267, 2004

PubMed Abstract: Modifications to the P4 moiety and pyrazole C3 substituent of factor Xa inhibitor SN-429 provided several new compounds, which are 5-10nM inhibitors of factor IXa. An X-ray crystal structure of one example complexed to factor IXa shows that these compounds adopt a similar binding mode to that previously observed with pyrazole inhibitors in the factor Xa active site both with regard to how the inhibitor binds and the position of Tyr99.

PubMed: 15454208
DOI: 10.1016/j.bmcl.2004.08.034

Experimental method

X-RAY DIFFRACTION (2.9 Å)