8IFT

SARS-CoV-2 3CL protease (3CLpro) in complex with compound 10

Summary for 8IFT

Entry DOI	10.2210/pdb8ift/pdb
Descriptor	3C-like proteinase nsp5, (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2S)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-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	34365.23
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 Cited by PubMed: 37833261 DOI: 10.1038/s41467-023-42102-y PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.8 Å)

Structure validation