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Structure paper

TitleExploring diverse reactive warheads for the design of SARS-CoV-2 main protease inhibitors.
Journal, issue, pagesEur. J. Med. Chem., Vol. 259, Page 115667-115667, Year 2023
Publish dateDec 16, 2022 (structure data deposition date)
AuthorsTan, B. / Sacco, M. / Tan, H. / Li, K. / Joyce, R. / Zhang, X. / Chen, Y. / Wang, J.
External linksEur. J. Med. Chem. / PubMed:37482021
MethodsX-ray diffraction
Resolution2.51 - 2.54 Å
Structure data

PDB-8fiv:
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor Jun10541R
Method: X-RAY DIFFRACTION / Resolution: 2.51 Å

PDB-8fiw:
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor Jun10221
Method: X-RAY DIFFRACTION / Resolution: 2.54 Å

Chemicals

ChemComp-Y0I:
(3Z)-N-([1,1'-biphenyl]-4-yl)-3-imino-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]propanamide

ChemComp-Y0E:
N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide

ChemComp-Y1E:
N-([1,1'-biphenyl]-4-yl)-N-[(1S)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / HYDROLASE/INHIBITOR / SARS-CoV-2 Mpro / Main protease / HYDROLASE-INHIBITOR complex

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