8R11

Structure of compound 7 bound to SARS-CoV-2 main protease

8R11 の概要

• エントリーDOI: 10.2210/pdb8r11/pdb
• 分子名称: 3C-like proteinase, 1-[(2~{S})-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methylpyridin-3-yl)ethanone, GLYCEROL, ... (8 entities in total)
• 機能のキーワード: fragment, inhibitor, protease, hydrolase
• 由来する生物種: Severe acute respiratory syndrome coronavirus 2
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 68724.03

構造登録者

Mac Sweeney, A.,Hazemann, J. (登録日: 2023-11-01, 公開日: 2024-02-07, 最終更新日: 2024-07-03)

• 主引用文献: Hazemann, J.,Kimmerlin, T.,Lange, R.,Sweeney, A.M.,Bourquin, G.,Ritz, D.,Czodrowski, P.; Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.; Rsc Med Chem, 15:2146-2159, 2024; PubMed: 38911172; DOI: 10.1039/d4md00106k

実験手法

X-RAY DIFFRACTION (1.31 Å)