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TitleStructural Basis for the Inhibition of SARS-CoV-2 M pro D48N Mutant by Shikonin and PF-07321332.
Journal, issue, pagesViruses, Vol. 16, Year 2023
Publish dateMar 20, 2022 (structure data deposition date)
AuthorsZhao, Z. / Zhu, Q. / Zhou, X. / Li, W. / Yin, X. / Li, J.
External linksViruses / PubMed:38257765
MethodsX-ray diffraction
Resolution2.07 - 2.08 Å
Structure data

PDB-7xb4:
Crystal structure of SARS-Cov-2 main protease D48N mutant in complex with PF07321332
Method: X-RAY DIFFRACTION / Resolution: 2.07 Å

PDB-8wur:
Crystal structure of SARS-Cov-2 main protease D48N mutant in complex with shikonin
Method: X-RAY DIFFRACTION / Resolution: 2.08 Å

Chemicals

ChemComp-4WI:
(1R,2S,5S)-N-{(1E,2S)-1-imino-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 / medication, antivirus, protease inhibitor*YM

ChemComp-HOH:
WATER

ChemComp-FNO:
2-[(1R)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / VIRAL PROTEIN-INHIBITOR COMPLEX / SARS-Cov-2 / main protease / mutant / shikonin

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