8DZC

Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor 17

Summary for 8DZC

• Entry DOI: 10.2210/pdb8dzc/pdb
• Descriptor: 3C-like proteinase nsp5, (3,5-difluorophenyl)methyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl}carbamate, GLYCEROL, ... (4 entities in total)
• Functional Keywords: covid, covid19, covid-19, sars, sars cov2, cov, ncov 19, coronavirus, main protease, 3cl, mpro, pro, gc376, calpain inhibitor ii, leupeptin, calpain, aldehyde, gc-376, 3cl-like, a-ketoamide, alpheketoamide, alpha, ketoamide, petidometic, protease, cysteine, hydrolase-hydrolase inhibitor complex, viral protein-inhibitor complex, viral protein/inhibitor
• Biological source: Severe acute respiratory syndrome coronavirus 2
• Total number of polymer chains: 1
• Total formula weight: 34539.31

Authors

Sacco, M.,Chen, Y. (deposition date: 2022-08-06, release date: 2023-04-05, Last modification date: 2023-10-25)

• Primary citation: Wang, L.,Ma, C.,Sacco, M.D.,Xue, S.,Mahmoud, M.,Calcul, L.,Chen, Y.,Wang, J.,Cai, J.; Development of the Safe and Broad-Spectrum Aldehyde and Ketoamide Mpro inhibitors Derived from the Constrained alpha , gamma-AA Peptide Scaffold.; Chemistry, 29:e202300476-e202300476, 2023; PubMed: 36920943; DOI: 10.1002/chem.202300476

Experimental method

X-RAY DIFFRACTION (2.2 Å)