7MLF

Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) Covalently Bound to Compound C7

7MLF の概要

• エントリーDOI: 10.2210/pdb7mlf/pdb
• 分子名称: 3C-like proteinase, N-(4-tert-butylphenyl)-2-chloro-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]acetamide (3 entities in total)
• 機能のキーワード: sars-cov-2, 3clpro, covalent inhibitor, hydrolase-inhibitor complex, hydrolase/inhibitor
• 由来する生物種: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 33992.24

構造登録者

Sharon, I.,Stille, J.,Tjutrins, J.,Wang, G.,Venegas, F.A.,Hennecker, C.,Rueda, A.M.,Miron, C.E.,Pinus, S.,Labarre, A.,Patrascu, M.B.,Vlaho, D.,Huot, M.,Mittermaier, A.K.,Moitessier, N.,Schmeing, T.M. (登録日: 2021-04-28, 公開日: 2021-12-22, 最終更新日: 2023-10-18)

• 主引用文献: Stille, J.K.,Tjutrins, J.,Wang, G.,Venegas, F.A.,Hennecker, C.,Rueda, A.M.,Sharon, I.,Blaine, N.,Miron, C.E.,Pinus, S.,Labarre, A.,Plescia, J.,Burai Patrascu, M.,Zhang, X.,Wahba, A.S.,Vlaho, D.,Huot, M.J.,Schmeing, T.M.,Mittermaier, A.K.,Moitessier, N.; Design, synthesis and in vitro evaluation of novel SARS-CoV-2 3CL pro covalent inhibitors.; Eur.J.Med.Chem., 229:114046-114046, 2021; PubMed: 34995923; DOI: 10.1016/j.ejmech.2021.114046

実験手法

X-RAY DIFFRACTION (2.6 Å)