8VQX

Structure of SARS-CoV-2 main protease with potent peptide aldehyde inhibitor

This is a non-PDB format compatible entry.

Summary for 8VQX

• Entry DOI: 10.2210/pdb8vqx/pdb
• Descriptor: 3C-like proteinase nsp5, N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-1-(1H-indole-2-carbonyl)-4,4-dimethyl-L-prolinamide, SODIUM ION, ... (6 entities in total)
• Functional Keywords: viral protein sars cov 2, hydrolase, hydrolase-inhibitor complex, hydrolase/inhibitor
• Biological source: Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2, 2019-nCoV, COVID-19 virus)
• Total number of polymer chains: 1
• Total formula weight: 36674.64

Authors

Dougan, D.R.,Lane, W. (deposition date: 2024-01-19, release date: 2024-08-07)

• 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 (1.35 Å)