8IGX

SARS-CoV-2 3CL protease (3CLpro) in complex with compound 9 (simnotrelvir, SIM0417, SSD8432)

8IGX の概要

• エントリーDOI: 10.2210/pdb8igx/pdb
• 分子名称: 3C-like proteinase nsp5, (8~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (3 entities in total)
• 機能のキーワード: mpro, viral protein-inhibitor complex, viral protein/inhibitor
• 由来する生物種: Severe acute respiratory syndrome coronavirus 2
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 34375.18

構造登録者

Su, H.X.,Zhao, W.F.,Xie, H.,Nie, T.Q.,Li, M.J.,Xu, Y.C. (登録日: 2023-02-21, 公開日: 2023-10-18, 最終更新日: 2024-05-08)

• 主引用文献: Jiang, X.,Su, H.,Shang, W.,Zhou, F.,Zhang, Y.,Zhao, W.,Zhang, Q.,Xie, H.,Jiang, L.,Nie, T.,Yang, F.,Xiong, M.,Huang, X.,Li, M.,Chen, P.,Peng, S.,Xiao, G.,Jiang, H.,Tang, R.,Zhang, L.,Shen, J.,Xu, Y.; Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.; Nat Commun, 14:6463-6463, 2023; PubMed: 37833261; DOI: 10.1038/s41467-023-42102-y

実験手法

X-RAY DIFFRACTION (1.9 Å)