7QUB

EV-A71-3Cpro in complex with inhibitor MG78

This is a non-PDB format compatible entry.

Summary for 7QUB

• Entry DOI: 10.2210/pdb7qub/pdb
• Descriptor: Protease 3C, (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, SODIUM ION, ... (4 entities in total)
• Functional Keywords: inhibitor complex, sars-cov2, viral protein
• Biological source: Human enterovirus 71
• Total number of polymer chains: 1
• Total formula weight: 20712.84

Authors

El Kilani, H.,Hilgenfeld, R. (deposition date: 2022-01-17, release date: 2022-04-27, Last modification date: 2024-01-31)

• Primary citation: Gohl, M.,Zhang, L.,El Kilani, H.,Sun, X.,Zhang, K.,Bronstrup, M.,Hilgenfeld, R.; From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease.; Molecules, 27:-, 2022; PubMed: 35807537; DOI: 10.3390/molecules27134292

Experimental method

X-RAY DIFFRACTION (2.07 Å)