9HAJ

Structure of compound 1 bound to SARS-CoV-2 main protease

This is a non-PDB format compatible entry.

Summary for 9HAJ

• Entry DOI: 10.2210/pdb9haj/pdb
• Descriptor: 3C-like proteinase nsp5, (5~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-1-(5-chloranylpyridin-3-yl)carbonyl-~{N}-ethyl-1,4-diazepane-5-carboxamide, DIMETHYL SULFOXIDE, ... (5 entities in total)
• Functional Keywords: inhibitor, docking, hydrolase
• Biological source: Severe acute respiratory syndrome coronavirus 2
• Total number of polymer chains: 2
• Total formula weight: 68780.38

Authors

Mac Sweeney, A.,Hazemann, J. (deposition date: 2024-11-04, release date: 2025-03-05)

• Primary citation: Hazemann, J.,Mac Sweeney, A.,Lange, R.,Bourquin, G.,Ritz, D.,Richard, S.,Regeon, S.,Czodrowski, P.; Accelerating the hit-to-lead optimization of a SARS-CoV-2 Mpro inhibitor series by combining high throughput medicinal chemistry and computational simulations; To Be Published,

Experimental method

X-RAY DIFFRACTION (1.276 Å)