4W5C

Crystal structure analysis of cruzain with three Fragments: 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide), 6 (2-amino-4,6-difluorobenzothiazole) and 9 (N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide).

4W5C の概要

• エントリーDOI: 10.2210/pdb4w5c/pdb
• 関連するPDBエントリー: 3KKU 4PI3 4PI4 4W5B
• 分子名称: Cruzipain, N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide, N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide, ... (5 entities in total)
• 機能のキーワード: cysteine protease, cruzain, fragments-based drug discovery, mutagenesis, spr, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Trypanosoma cruzi
• タンパク質・核酸の鎖数: 5
• 化学式量合計: 115171.01

構造登録者

Tochowicz, A.,McKerrow, J.H.,Craik, C.S. (登録日: 2014-08-17, 公開日: 2015-04-08, 最終更新日: 2023-09-27)

• 主引用文献: Tochowicz, A.,Lee, G.M.,Arkin, M.R.,Neitz, J.,McKerrow, J.,Craik, C.S.; Applying Fragments Based- Drug Design to identify multiple binding modes on cysteine protease.; To Be Published,

実験手法

X-RAY DIFFRACTION (3.27 Å)