3SOS

Benzothiazinone inhibitor in complex with FXIa

3SOS の概要

• エントリーDOI: 10.2210/pdb3sos/pdb
• 関連するPDBエントリー: 3SOR
• 関連するBIRD辞書のPRD_ID: PRD_001115
• 分子名称: Coagulation factor XI, CITRIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... (5 entities in total)
• 機能のキーワード: hydrolase, serine protease, coagulation factor, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Secreted: P03951
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 27732.81

構造登録者

Fradera, X.,Kazemier, B.,Oubrie, A. (登録日: 2011-06-30, 公開日: 2012-04-11, 最終更新日: 2024-11-20)

主引用文献

Fradera, X.,Kazemier, B.,Carswell, E.,Cooke, A.,Oubrie, A.,Hamilton, W.,Dempster, M.,Krapp, S.,Nagel, S.,Jestel, A.
High-resolution crystal structures of factor XIa coagulation factor in complex with nonbasic high-affinity synthetic inhibitors.
Acta Crystallogr.,Sect.F, 68:404-408, 2012

PubMed Abstract: Factor XI (FXI) is a key enzyme in the coagulation pathway and an attractive target for the development of anticoagulant drugs. A small number of high-resolution crystal structures of FXIa in complex with small synthetic inhibitors have been published to date. All of these ligands have a basic P1 group and bind exclusively in the nonprime side of the active site of FXIa. Here, two structures of FXIa in complex with nonbasic inhibitors that occupy both the prime and nonprime sides of the active site are presented. These new structures could be valuable in the design and optimization of new FXIa synthethic inhibitors.

PubMed: 22505407
DOI: 10.1107/S1744309112009037

実験手法

X-RAY DIFFRACTION (2.58 Å)