8RJY

Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3899 (compound 58 in publication)

This is a non-PDB format compatible entry.

Summary for 8RJY

• Entry DOI: 10.2210/pdb8rjy/pdb
• Descriptor: 3C-like proteinase nsp5, ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(4-chlorophenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]thiophene-2-carboxamide (3 entities in total)
• Functional Keywords: mpro, main protease, covalent inhibitor, viral protein
• Biological source: Severe acute respiratory syndrome coronavirus
• Total number of polymer chains: 1
• Total formula weight: 34393.68

Authors

Strater, N.,Claff, T.,Sylvester, K.,Mueller, C.E.,Guetschow, M.,Useini, A. (deposition date: 2023-12-22, release date: 2024-05-29, Last modification date: 2024-06-19)

• Primary citation: Breidenbach, J.,Voget, R.,Si, Y.,Hingst, A.,Claff, T.,Sylvester, K.,Wolf, V.,Krasniqi, V.,Useini, A.,Strater, N.,Ogura, Y.,Kawaguchi, A.,Muller, C.E.,Gutschow, M.; Macrocyclic Azapeptide Nitriles: Structure-Based Discovery of Potent SARS-CoV-2 Main Protease Inhibitors as Antiviral Drugs.; J.Med.Chem., 67:8757-8790, 2024; PubMed: 38753594; DOI: 10.1021/acs.jmedchem.4c00053

Experimental method

X-RAY DIFFRACTION (1.97 Å)