7TFR

Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with NBH-2

7TFR の概要

• エントリーDOI: 10.2210/pdb7tfr/pdb
• 関連するPDBエントリー: 7TEH
• 分子名称: 3C-like proteinase, (1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (3 entities in total)
• 機能のキーワード: sars-cov-2 main protease, homodimer, cysteine protease, covalent inhibitor, hydrolase, 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: 34490.45

構造登録者

Kovalevsky, A.,Kneller, D.W.,Coates, L. (登録日: 2022-01-07, 公開日: 2022-03-02, 最終更新日: 2023-10-18)

• 主引用文献: Kneller, D.W.,Li, H.,Phillips, G.,Weiss, K.L.,Zhang, Q.,Arnould, M.A.,Jonsson, C.B.,Surendranathan, S.,Parvathareddy, J.,Blakeley, M.P.,Coates, L.,Louis, J.M.,Bonnesen, P.V.,Kovalevsky, A.; Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease; Nat Commun, 13:2268-, 2022; PubMed: 35477935; DOI: 10.1038/s41467-022-29915-z

実験手法

X-RAY DIFFRACTION (1.8 Å)