1WU1

Factor Xa in complex with the inhibitor 4-[(5-chloroindol-2-yl)sulfonyl]-2-(2-methylpropyl)-1-[[5-(pyridin-4-yl) pyrimidin-2-yl]carbonyl]piperazine

Summary for 1WU1

• Entry DOI: 10.2210/pdb1wu1/pdb
• Related: 1V3X
• Descriptor: Coagulation factor X, heavy chain, Coagulation factor X, light chain, CALCIUM ION, ... (5 entities in total)
• Functional Keywords: glycoprotein, hydrolase, serine protease, plasma, blood coagulation factor, protein inhibitor complex, calcium-binding
• Biological source: Homo sapiens (human); More
• Cellular location: Secreted: P00742 P00742
• Total number of polymer chains: 2
• Total formula weight: 37351.74

Authors

Suzuki, M. (deposition date: 2004-11-29, release date: 2005-11-29, Last modification date: 2024-10-23)

Primary citation

Komoriya, S.,Haginoya, N.,Kobayashi, S.,Nagata, T.,Mochizuki, A.,Suzuki, M.,Yoshino, T.,Horino, H.,Nagahara, T.,Suzuki, M.,Isobe, Y.,Furugoori, T.
Design, synthesis, and biological activity of non-basic compounds as factor Xa inhibitors: SAR study of S1 and aryl binding sites
Bioorg.Med.Chem., 13:3927-3954, 2005

PubMed Abstract: Compound 7 was identified as the active metabolite of 6 by HPLC and mass spectral analysis. Modification of lead compound 7 by transformation of its N-oxide 6-6 biaryl ring system and fused aromatics produced a series of non-basic fXa inhibitors with excellent potency in anti-fXa and anticoagulant assays. The optimized compounds 73b and 75b showed sub to one digit micromolar anticoagulant activity (PTCT2). Particularly, anti-fXa activity was detected in plasma of rats orally administered with 1mg/kg of compound 75b.

PubMed: 15911309
DOI: 10.1016/j.bmc.2005.04.006

Experimental method

X-RAY DIFFRACTION (2.3 Å)