8R16

Structure of compound 12 bound to SARS-CoV-2 main protease

Summary for 8R16

• Entry DOI: 10.2210/pdb8r16/pdb
• Descriptor: 3C-like proteinase, 1-[6,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone, CHLORIDE ION, ... (7 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: 68894.43

Authors

Mac Sweeney, A.,Hazemann, J. (deposition date: 2023-11-01, release date: 2024-02-07, Last modification date: 2024-07-03)

• Primary citation: Hazemann, J.,Kimmerlin, T.,Lange, R.,Sweeney, A.M.,Bourquin, G.,Ritz, D.,Czodrowski, P.; Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.; Rsc Med Chem, 15:2146-2159, 2024; PubMed: 38911172; DOI: 10.1039/d4md00106k

Experimental method

X-RAY DIFFRACTION (1.3 Å)