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TitleDiscovery of Di- and Trihaloacetamides as Covalent SARS-CoV-2 Main Protease Inhibitors with High Target Specificity.
Journal, issue, pagesJ. Am. Chem. Soc., Vol. 143, Page 20697-20709, Year 2021
Publish dateDec 3, 2020 (structure data deposition date)
AuthorsMa, C. / Xia, Z. / Sacco, M.D. / Hu, Y. / Townsend, J.A. / Meng, X. / Choza, J. / Tan, H. / Jang, J. / Gongora, M.V. ...Ma, C. / Xia, Z. / Sacco, M.D. / Hu, Y. / Townsend, J.A. / Meng, X. / Choza, J. / Tan, H. / Jang, J. / Gongora, M.V. / Zhang, X. / Zhang, F. / Xiang, Y. / Marty, M.T. / Chen, Y. / Wang, J.
External linksJ. Am. Chem. Soc. / PubMed:34860011
MethodsX-ray diffraction
Resolution2.25 - 2.6 Å
Structure data

PDB-7kx5:
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with noncovalent inhibitor Jun8-76-3A
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-7rn0:
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor Jun9-57-3R
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-7rn1:
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor Jun9-62-2R
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-X7V:
N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]furan-2-carboxamide

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-5ZB:
(2R)-2-{acetyl[4-(1H-pyrrol-1-yl)phenyl]amino}-N-[(1S)-1-phenylethyl]-2-(pyridin-3-yl)acetamide

ChemComp-SO4:
SULFATE ION

ChemComp-5ZF:
N-([1,1'-biphenyl]-4-yl)-2-chloro-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]acetamide

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / Mpro / 76-3A / noncovalent / inhibitor / non-covalent / main protease / 3cl / SARS / SARS-CoV-2 / COVID / COVID-19 / 3c-like / HYDROLASE/HYDROLASE INHIBITOR / HYDROLASE / HYDROLASE-HYDROLASE INHIBITOR complex

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