8R12

Structure of compound 8 bound to SARS-CoV-2 main protease

Summary for 8R12

• Entry DOI: 10.2210/pdb8r12/pdb
• Related: 8R11
• Descriptor: 3C-like proteinase, 2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile, CHLORIDE ION, ... (6 entities in total)
• Functional Keywords: fragment, inhibitor, protease, hydrolase
• Biological source: Severe acute respiratory syndrome coronavirus 2
• Total number of polymer chains: 2
• Total formula weight: 68497.34

Authors

Mac Sweeney, A.,Hazemann, J. (deposition date: 2023-11-01, release date: 2024-02-07)

• Primary citation: Mac Sweeney, A.,Hazemann, J.; Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches; To Be Published,

Experimental method

X-RAY DIFFRACTION (1.587 Å)