8IFP

SARS-CoV-2 3CL protease (3CLpro) in complex with compound 1

Summary for 8IFP

• Entry DOI: 10.2210/pdb8ifp/pdb
• Descriptor: 3C-like proteinase nsp5, (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (3 entities in total)
• Functional Keywords: mpro, viral protein-inhibitor complex, viral protein
• Biological source: Severe acute respiratory syndrome coronavirus 2
• Total number of polymer chains: 1
• Total formula weight: 34331.20

Authors

Su, H.X.,Zhao, W.F.,Xie, H.,Nie, T.Q.,Li, M.J.,Xu, Y.C. (deposition date: 2023-02-19, release date: 2023-10-18, Last modification date: 2024-05-08)

• Primary citation: 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

Experimental method

X-RAY DIFFRACTION (1.78 Å)