8IGX
SARS-CoV-2 3CL protease (3CLpro) in complex with compound 9 (simnotrelvir, SIM0417, SSD8432)
Summary for 8IGX
Entry DOI | 10.2210/pdb8igx/pdb |
Descriptor | 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) |
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 | 34375.18 |
Authors | |
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: 37833261DOI: 10.1038/s41467-023-42102-y PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.9 Å) |
Structure validation
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