8IGY

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

Summary for 8IGY

Entry DOI	10.2210/pdb8igy/pdb
Descriptor	3C-like proteinase nsp5, (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (3 entities in total)
Functional Keywords	mpro, viral protein-inhibitor complex, viral protein/inhibitor
Biological source	Severe acute respiratory syndrome coronavirus 2
Total number of polymer chains	1
Total formula weight	34327.09
Authors	Su, H.X.,Zhao, W.F.,Xie, H.,Nie, T.Q.,Li, M.J.,Xu, Y.C. (deposition date: 2023-02-21, 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 Cited by PubMed: 37833261 DOI: 10.1038/s41467-023-42102-y PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.96 Å)

Structure validation