4MDS

Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors: identification of ML300 and non-covalent nanomolar inhibitors with an induced-fit binding

4MDS の概要

• エントリーDOI: 10.2210/pdb4mds/pdb
• 分子名称: 3C-like proteinase, N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethyl]acetamide, DIMETHYL SULFOXIDE, ... (4 entities in total)
• 機能のキーワード: chymotrypsin-like, protease, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: SARS coronavirus (SARS-CoV)
• 細胞内の位置: Non-structural protein 3: Host membrane; Multi-pass membrane protein (Potential). Non-structural protein 4: Host membrane; Multi-pass membrane protein (Potential). Non-structural protein 6: Host membrane; Multi-pass membrane protein (Potential). Non-structural protein 7: Host cytoplasm, host perinuclear region (By similarity). Non-structural protein 8: Host cytoplasm, host perinuclear region (By similarity). Non-structural protein 9: Host cytoplasm, host perinuclear region (By similarity). Non-structural protein 10: Host cytoplasm, host perinuclear region (By similarity): P0C6U8
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 34144.06

構造登録者

Mesecar, A.D.,Grum-Tokars, V. (登録日: 2013-08-23, 公開日: 2013-10-02, 最終更新日: 2024-02-28)

• 主引用文献: Turlington, M.,Chun, A.,Tomar, S.,Eggler, A.,Grum-Tokars, V.,Jacobs, J.,Daniels, J.S.,Dawson, E.,Saldanha, A.,Chase, P.,Baez-Santos, Y.M.,Lindsley, C.W.,Hodder, P.,Mesecar, A.D.,Stauffer, S.R.; Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors: Identification of ML300 and noncovalent nanomolar inhibitors with an induced-fit binding.; Bioorg.Med.Chem.Lett., 23:6172-6177, 2013; PubMed: 24080461; DOI: 10.1016/j.bmcl.2013.08.112

実験手法

X-RAY DIFFRACTION (1.598 Å)