7MBI

Structure of SARS-CoV2 3CL protease covalently bound to peptidomimetic inhibitor

7MBI の概要

• エントリーDOI: 10.2210/pdb7mbi/pdb
• 分子名称: 3C-like proteinase, 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide, 2,4,6-trimethylpyridine-3-carboxylic acid, ... (4 entities in total)
• 機能のキーワード: viral protein, hydrolase-hydrolase inhibitor complex, hydrolase/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: 4
• 化学式量合計: 137349.62

構造登録者

Khan, M.B.,Lu, J.,Young, H.S.,Lemieux, M.J. (登録日: 2021-03-31, 公開日: 2021-07-21, 最終更新日: 2023-10-18)

• 主引用文献: Bai, B.,Belovodskiy, A.,Hena, M.,Kandadai, A.S.,Joyce, M.A.,Saffran, H.A.,Shields, J.A.,Khan, M.B.,Arutyunova, E.,Lu, J.,Bajwa, S.K.,Hockman, D.,Fischer, C.,Lamer, T.,Vuong, W.,van Belkum, M.J.,Gu, Z.,Lin, F.,Du, Y.,Xu, J.,Rahim, M.,Young, H.S.,Vederas, J.C.,Tyrrell, D.L.,Lemieux, M.J.,Nieman, J.A.; Peptidomimetic alpha-Acyloxymethylketone Warheads with Six-Membered Lactam P1 Glutamine Mimic: SARS-CoV-2 3CL Protease Inhibition, Coronavirus Antiviral Activity, and in Vitro Biological Stability.; J.Med.Chem., 65:2905-2925, 2022; PubMed: 34242027; DOI: 10.1021/acs.jmedchem.1c00616

実験手法

X-RAY DIFFRACTION (2.15 Å)