8RJZ

Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GUE-3801 (compound 80 in publication)

This is a non-PDB format compatible entry.

Summary for 8RJZ

• Entry DOI: 10.2210/pdb8rjz/pdb
• Descriptor: 3C-like proteinase nsp5, (7~{S})-6-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-14-fluoranyl-10-(iminomethyl)-9-methyl-7-(phenylmethyl)-2-oxa-6,9,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-one, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... (5 entities in total)
• Functional Keywords: mpro, main protease, inhibitor, viral protein
• Biological source: Severe acute respiratory syndrome coronavirus 2
• Total number of polymer chains: 2
• Total formula weight: 69461.61

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 (1.7 Å)