2P94

Factor xa in complex with the inhibitor 3-chloro-N-((1R,2S)-2-(4-(2-oxopyridin-1(2H)-yl)benzamido)cyclohexyl)-1H-indole-6-carboxamide

2P94 の概要

• エントリーDOI: 10.2210/pdb2p94/pdb
• 関連するPDBエントリー: 2P93 2P95
• 分子名称: Factor Xa, 3-CHLORO-N-((1R,2S) -2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)CYCLOHEXYL)-1H-INDOLE-6-CARBOXAMIDE, ... (4 entities in total)
• 機能のキーワード: glycoprotein, hydrolase, serine protease, plasma, blood coagulation factor, protein inhibitor complex, calcium-binding
• 由来する生物種: Homo sapiens (human); 詳細
• 細胞内の位置: Secreted: P00742 P00742
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 32525.30

構造登録者

Chang, C.-H. (登録日: 2007-03-23, 公開日: 2007-07-24, 最終更新日: 2024-10-09)

主引用文献

Qiao, J.X.,Chang, C.-H.,Cheney, D.L.,Morin, P.E.,Wang, G.Z.,King, S.R.,Wang, T.C.,Rendina, A.R.,Luettgen, J.M.,Knabb, R.M.,Wexler, R.R.,Lam, P.Y.S.
SAR and X-ray structures of enantiopure 1,2-cis-(1R,2S)-cyclopentyldiamine and cyclohexyldiamine derivatives as inhibitors of coagulation Factor Xa
Bioorg.Med.Chem.Lett., 17:4419-4427, 2007

PubMed Abstract: In the search of Factor Xa (FXa) inhibitors structurally different from the pyrazole-based series, we identified a viable series of enantiopure cis-(1R,2S)-cycloalkyldiamine derivatives as potent and selective inhibitors of FXa. Among them, cyclohexyldiamide 7 and cyclopentyldiamide 9 were the most potent neutral compounds, and had good anticoagulant activity comparable to the pyrazole-based analogs. Crystal structures of 7-FXa and 9-FXa illustrate binding similarities and differences between the five- and the six-membered core systems, and provide rationales for the observed SAR of P1 and linker moieties.

PubMed: 17588746
DOI: 10.1016/j.bmcl.2007.06.029

実験手法

X-RAY DIFFRACTION (1.8 Å)