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TitleAn orally available P1'-5-fluorinated M pro inhibitor blocks SARS-CoV-2 replication without booster and exhibits high genetic barrier.
Journal, issue, pagesPnas Nexus, Vol. 4, Page pgae578-pgae578, Year 2025
Publish dateOct 6, 2023 (structure data deposition date)
AuthorsHigashi-Kuwata, N. / Bulut, H. / Hayashi, H. / Tsuji, K. / Ogata-Aoki, H. / Kiso, M. / Takamune, N. / Kishimoto, N. / Hattori, S.I. / Ishii, T. ...Higashi-Kuwata, N. / Bulut, H. / Hayashi, H. / Tsuji, K. / Ogata-Aoki, H. / Kiso, M. / Takamune, N. / Kishimoto, N. / Hattori, S.I. / Ishii, T. / Kobayakawa, T. / Nakano, K. / Shimizu, Y. / Das, D. / Saruwatari, J. / Hasegawa, K. / Murayama, K. / Sukenaga, Y. / Takamatsu, Y. / Yoshimura, K. / Aoki, M. / Furusawa, Y. / Okamura, T. / Yamayoshi, S. / Kawaoka, Y. / Misumi, S. / Tamamura, H. / Mitsuya, H.
External linksPnas Nexus / PubMed:39831159
MethodsX-ray diffraction
Resolution1.74 - 2.067 Å
Structure data

PDB-8uh5:
Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-272
Method: X-RAY DIFFRACTION / Resolution: 1.74 Å

PDB-8uh8:
Crystal structure of SARS-CoV-2 main protease E166V (Apo structure)
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-8uh9:
Crystal structure of SARS-CoV-2 main protease E166V mutant in complex with an inhibitor TKB-272
Method: X-RAY DIFFRACTION / Resolution: 2.067 Å

Chemicals

ChemComp-WOK:
(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

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-HOH:
WATER

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / SARS-CoV-2 main protease / 3C-like proteinase / SARS-CoV-2

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