9ARQ

Crystal structure of SARS-CoV-2 main protease (authentic protein) in complex with an inhibitor TKB-245

Summary for 9ARQ

• Entry DOI: 10.2210/pdb9arq/pdb
• Descriptor: 3C-like proteinase nsp5, (1R,2S,5S)-N-{(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-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, hydrolase-inhibitor complex, hydrolase/inhibitor
• Biological source: Severe acute respiratory syndrome coronavirus 2
• Total number of polymer chains: 1
• Total formula weight: 34481.25

Authors

Bulut, H.,Hattori, S.,Hayashi, H.,Hasegawa, K.,Li, M.,Wlodawer, A.,Tamamura, H.,Mitsuya, H. (deposition date: 2024-02-23, release date: 2024-04-24)

• Primary citation: Hattori, S.,Bulut, H.,Hayashi, H.,Kishimoto, N.,Takamune, N.,Hasegawa, K.,Murayama, K.,Mi, L.,Wlodawer, A.,Tamamura, H.,Misumi, S.,Mitsuya, H.; Structural and virologic mechanism of emergence of main protease inhibitor-resistance in SARS-CoV-2 as selected with main protease inhibitors; To Be Published,

Experimental method

X-RAY DIFFRACTION (2 Å)