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TitlePeptidomimetic alpha-Acyloxymethylketone Warheads with Six-Membered Lactam P1 Glutamine Mimic: SARS-CoV-2 3CL Protease Inhibition, Coronavirus Antiviral Activity, and in Vitro Biological Stability.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 2905-2925, Year 2022
Publish dateMar 31, 2021 (structure data deposition date)
AuthorsBai, B. / Belovodskiy, A. / Hena, M. / Kandadai, A.S. / Joyce, M.A. / Saffran, H.A. / Shields, J.A. / Khan, M.B. / Arutyunova, E. / Lu, J. ...Bai, B. / Belovodskiy, A. / Hena, M. / Kandadai, A.S. / Joyce, M.A. / Saffran, H.A. / Shields, J.A. / Khan, M.B. / Arutyunova, E. / Lu, J. / Bajwa, S.K. / Hockman, D. / Fischer, C. / Lamer, T. / Vuong, W. / van Belkum, M.J. / Gu, Z. / Lin, F. / Du, Y. / Xu, J. / Rahim, M. / Young, H.S. / Vederas, J.C. / Tyrrell, D.L. / Lemieux, M.J. / Nieman, J.A.
External linksJ. Med. Chem. / PubMed:34242027
MethodsX-ray diffraction
Resolution2.15 Å
Structure data

PDB-7mbi:
Structure of SARS-CoV2 3CL protease covalently bound to peptidomimetic inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

Chemicals

ChemComp-YWJ:
4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide

ChemComp-FN7:
2,4,6-trimethylpyridine-3-carboxylic acid

ChemComp-HOH:
WATER

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsHYDROLASE/HYDROLASE INHIBITOR / viral protein / HYDROLASE-HYDROLASE INHIBITOR complex

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