7UUE

Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI85

Summary for 7UUE

Entry DOI	10.2210/pdb7uue/pdb
Descriptor	3C-like proteinase nsp5, benzyl [(2S,3R)-1-({(2S)-1-[2-(3-amino-3-oxopropyl)-2-propanoylhydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name) (3 entities in total)
Functional Keywords	main protease, viral protein, hydrolase-inhibitor complex, hydrolase/inhibitor
Biological source	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2, COVID-19 virus)
Total number of polymer chains	1
Total formula weight	34461.30
Authors	Yang, K.S.,Liu, W.R. (deposition date: 2022-04-28, release date: 2023-01-25, Last modification date: 2023-11-15)
Primary citation	Yang, K.S.,Blankenship, L.R.,Kuo, S.A.,Sheng, Y.J.,Li, P.,Fierke, C.A.,Russell, D.H.,Yan, X.,Xu, S.,Liu, W.R. A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease. Acs Chem.Biol., 18:449-455, 2023 Cited by PubMed: 36629751 DOI: 10.1021/acschembio.2c00695 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.85 Å)

Structure validation