7UJU

Room-temperature X-ray structure of monomeric SARS-CoV-2 main protease catalytic domain (MPro1-196) in complex with nirmatrelvir

Summary for 7UJU

• Entry DOI: 10.2210/pdb7uju/pdb
• Related: 7UJG
• 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: cysteine protease, catalytic domain, viral enzyme, hydrolase, hydrolase-inhibitor complex, hydrolase/inhibitor
• Biological source: Severe acute respiratory syndrome coronavirus 2
• Total number of polymer chains: 2
• Total formula weight: 44296.55

Authors

Kovalevsky, A.,Kneller, D.W.,Coates, L. (deposition date: 2022-03-31, release date: 2022-10-05, Last modification date: 2023-10-18)

• Primary citation: Nashed, N.T.,Kneller, D.W.,Coates, L.,Ghirlando, R.,Aniana, A.,Kovalevsky, A.,Louis, J.M.; Autoprocessing and oxyanion loop reorganization upon GC373 and nirmatrelvir binding of monomeric SARS-CoV-2 main protease catalytic domain.; Commun Biol, 5:976-976, 2022; PubMed: 36114420; DOI: 10.1038/s42003-022-03910-y

Experimental method

X-RAY DIFFRACTION (1.85 Å)