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TitleIdentification of SARS-CoV-2 M pro inhibitors containing P1' 4-fluorobenzothiazole moiety highly active against SARS-CoV-2.
Journal, issue, pagesNat Commun, Vol. 14, Page 1076-1076, Year 2023
Publish dateJul 14, 2022 (structure data deposition date)
AuthorsHigashi-Kuwata, N. / Tsuji, K. / Hayashi, H. / Bulut, H. / Kiso, M. / Imai, M. / Ogata-Aoki, H. / Ishii, T. / Kobayakawa, T. / Nakano, K. ...Higashi-Kuwata, N. / Tsuji, K. / Hayashi, H. / Bulut, H. / Kiso, M. / Imai, M. / Ogata-Aoki, H. / Ishii, T. / Kobayakawa, T. / Nakano, K. / Takamune, N. / Kishimoto, N. / Hattori, S.I. / Das, D. / Uemura, Y. / Shimizu, Y. / Aoki, M. / Hasegawa, K. / Suzuki, S. / Nishiyama, A. / Saruwatari, J. / Sukenaga, Y. / Takamatsu, Y. / Tsuchiya, K. / Maeda, K. / Yoshimura, K. / Iida, S. / Ozono, S. / Suzuki, T. / Okamura, T. / Misumi, S. / Kawaoka, Y. / Tamamura, H. / Mitsuya, H.
External linksNat Commun / PubMed:36841831
MethodsX-ray diffraction
Resolution1.46 - 2 Å
Structure data

PDB-8dox:
Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-245
Method: X-RAY DIFFRACTION / Resolution: 1.46 Å

PDB-8dpr:
Crystal structure of SARS-CoV-2 main protease in complex with inhibitor TKB-248
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-T2L:
(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

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-HOH:
WATER

ChemComp-T43:
2,2,2-trifluoro-N-{(2S)-1-[(1R,2S,5S)-2-({(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamothioyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}acetamide

ChemComp-ZN:
Unknown entry

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsHYDROLASE/INHIBITOR / SARS-CoV-2 main protease / 3C-like proteinase / VIRAL PROTEIN / SARS-CoV-2 / HYDROLASE-INHIBITOR complex

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