8C6P

Fragment screening hit I bound to endothiapepsin

8C6P の概要

• エントリーDOI: 10.2210/pdb8c6p/pdb
• 分子名称: Endothiapepsin, 4-[(2-azanyl-4-methyl-1,3-thiazol-5-yl)methyl]benzenecarbonitrile, GLYCEROL, ... (4 entities in total)
• 機能のキーワード: fragment, complex, screening, protease, 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: 43600.06

構造登録者

Wiese, J.N.,Buehrmann, M.,Mueller, M.P.,Rauh, D. (登録日: 2023-01-12, 公開日: 2023-05-24)

• 主引用文献: Buhrmann, M.,Kallepu, S.,Warmuth, J.D.,Wiese, J.N.,Ehrt, C.,Vatheuer, H.,Hiller, W.,Seitz, C.,Levy, L.,Czodrowski, P.,Sievers, S.,Muller, M.P.,Rauh, D.; Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.; J.Med.Chem., 66:6297-6314, 2023; PubMed: 37130057; DOI: 10.1021/acs.jmedchem.3c00187

実験手法

X-RAY DIFFRACTION (1.1 Å)