3IIT

Factor XA in complex with a cis-1,2-diaminocyclohexane derivative

3IIT の概要

• エントリーDOI: 10.2210/pdb3iit/pdb
• 関連するPDBエントリー: 1v3x 1wu1 2d1j 2EI6 2EI7 2EI8
• 分子名称: Activated factor Xa heavy chain, Factor X light chain, CALCIUM ION, ... (5 entities in total)
• 機能のキーワード: glycoprotein, hydrolase, serine protease, plasma, blood coagulation factor, protein inhibitor complex, calcium-binding, blood coagulation, cleavage on pair of basic residues, disulfide bond, egf-like domain, gamma-carboxyglutamic acid, hydroxylation, protease, secreted, zymogen
• 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: 32814.75

構造登録者

Suzuki, M. (登録日: 2009-08-03, 公開日: 2010-08-04, 最終更新日: 2024-10-30)

主引用文献

Yoshikawa, K.,Kobayashi, S.,Nakamoto, Y.,Haginoya, N.,Komoriya, S.,Yoshino, T.,Nagata, T.,Mochizuki, A.,Watanabe, K.,Suzuki, M.,Kanno, H.,Ohta, T.
Design, synthesis, and SAR of cis-1,2-diaminocyclohexane derivatives as potent factor Xa inhibitors. Part II: exploration of 6-6 fused rings as alternative S1 moieties.
Bioorg.Med.Chem., 17:8221-8233, 2009

PubMed Abstract: A series of cis-1,2-diaminocyclohexane derivatives possessing a 6-6 fused ring for the S1 moiety were synthesized as novel factor Xa (fXa) inhibitors. The synthesis, structure-activity relationship (SAR), and physicochemical properties are reported herein, together with the discovery of compound 45c, which has potent anti-fXa activity, good physicochemical properties and pharmacokinetic (PK) profiles, including a reduced negative food effect.

PubMed: 19900814
DOI: 10.1016/j.bmc.2009.10.024

実験手法

X-RAY DIFFRACTION (1.8 Å)