5LWR

Endothiapepsin in complex with a derivative of fragment 177

5LWR の概要

• エントリーDOI: 10.2210/pdb5lwr/pdb
• 分子名称: Endothiapepsin, 4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde, GLYCEROL, ... (7 entities in total)
• 機能のキーワード: fragment screening, aspartic protease, inhibition, reactivity, hydrolase
• 由来する生物種: Cryphonectria parasitica (Chestnut blight fungus)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 35052.71

構造登録者

Ehrmann, F.R.,Schiebel, J.,Heine, A.,Klebe, G. (登録日: 2016-09-19, 公開日: 2017-08-09, 最終更新日: 2024-01-17)

• 主引用文献: Cramer, J.,Schiebel, J.,Wulsdorf, T.,Grohe, K.,Najbauer, E.E.,Ehrmann, F.R.,Radeva, N.,Zitzer, N.,Linne, U.,Linser, R.,Heine, A.,Klebe, G.; A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.; Angew. Chem. Int. Ed. Engl., 56:1908-1913, 2017; PubMed: 28097765; DOI: 10.1002/anie.201609824

実験手法

X-RAY DIFFRACTION (1.249 Å)