9NWC

Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-276-5Br

This is a non-PDB format compatible entry.

Summary for 9NWC

• Entry DOI: 10.2210/pdb9nwc/pdb
• Descriptor: 3C-like proteinase nsp5, (1R,2S,5S)-N-{(1S,2S)-1-(5-bromo-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-D-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (3 entities in total)
• Functional Keywords: sars-cov-2 main protease, 3c-like proteinase, viral protein, sars-cov-2
• Biological source: Severe acute respiratory syndrome coronavirus 2
• Total number of polymer chains: 2
• Total formula weight: 69084.31

Authors

Bulut, H.,Kuwata, N.,Hayashi, H.,Aoki, H.,Hattori, S.,Li, M.,Das, D.,Misumi, S.,Wlodawer, A.,Tamamura, H.,Mitsuya, H. (deposition date: 2025-03-21, release date: 2025-06-04)

• Primary citation: Bulut, H.,Kuwata, N.,Hayashi, H.,Aoki, H.,Das, D.,Mi, L.,Wlodawer, A.,Misumi, S.,Tamamura, H.,Mitsuya, H.; Impact of Single Halogen Atom Substitutions on Potency of Inhibitors Targeting SARS-CoV-2 Main Protease; To Be Published,

Experimental method

X-RAY DIFFRACTION (1.79 Å)