8UH9

Crystal structure of SARS-CoV-2 main protease E166V mutant in complex with an inhibitor TKB-272

Summary for 8UH9

• Entry DOI: 10.2210/pdb8uh9/pdb
• Descriptor: 3C-like proteinase nsp5, (1R,2S,5S)-N-{(1S,2S)-1-(5-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, DI(HYDROXYETHYL)ETHER, ... (4 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: 1
• Total formula weight: 34557.39

Authors

Bulut, H.,Hayashi, H.,Kuwata, N.,Tsuji, K.,Das, D.,Tamamura, H.,Mitsuya, H. (deposition date: 2023-10-07, release date: 2023-12-20, Last modification date: 2024-10-23)

• Primary citation: Higashi-Kuwata, N.,Bulut, H.,Hayashi, H.,Tsuji, K.,Ogata-Aoki, H.,Kiso, M.,Takamune, N.,Kishimoto, N.,Hattori, S.,Ishii, T.,Kobayakawa, T.,Nakano, K.,Das, D.,Saruwatari, J.,Hasegawa, K.,Murayama, K.,Sukenaga, Y.,Takamatsu, Y.,Yoshimura, K.,Aoki, M.,Okamura, T.,Yamayoshi, S.,Kawaoka, Y.,Misumi, S.,Tamamura, H.,Mitsuya, H.; TKB272, an Orally Available SARS-CoV-2-Mpro Inhibitor Containing 5-Fluorobenzothiazole, Potently Blocks SARS-CoV-2 Replication without Ritonavir; To Be Published,

Experimental method

X-RAY DIFFRACTION (2.067 Å)