8VSG

SARS-CoV-2 main protease with covalent inhibitor

This is a non-PDB format compatible entry.

Summary for 8VSG

• Entry DOI: 10.2210/pdb8vsg/pdb
• Descriptor: 3C-like proteinase nsp5, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-(1-phenylcyclopropane-1-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide, ... (6 entities in total)
• Functional Keywords: covalent inhibitor, protease, coronavirus, antiviral, viral protein
• Biological source: Severe acute respiratory syndrome coronavirus 2
• Total number of polymer chains: 2
• Total formula weight: 69879.29

Authors

Bell, J.A.,Bandera, A.M. (deposition date: 2024-01-24, release date: 2024-04-03)

• Primary citation: Carney, D.W.,Leffler, A.E.,Bell, J.A.,Chandrasinghe, A.S.,Cheng, C.,Chang, E.,Dornford, A.,Dougan, D.R.,Frye, L.L.,Grimes, M.E.,Knehans, T.,Knight, J.L.,Komandla, M.,Lane, W.,Li, H.,Newman, S.R.,Phimister, K.,Saikatendu, K.S.,Silverstein, H.,Vafaei, S.; Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity.; Bioorg.Med.Chem., 103:117577-117577, 2024; PubMed: 38518735; DOI: 10.1016/j.bmc.2023.117577

Experimental method

X-RAY DIFFRACTION (2.071 Å)