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Structure paper

TitleA novel class of broad-spectrum active-site-directed 3C-like protease inhibitors with nanomolar antiviral activity against highly immune-evasive SARS-CoV-2 Omicron subvariants.
Journal, issue, pagesEmerg Microbes Infect, Vol. 12, Page 2246594-2246594, Year 2023
Publish dateMay 24, 2022 (structure data deposition date)
AuthorsPerez-Vargas, J. / Worrall, L.J. / Olmstead, A.D. / Ton, A.T. / Lee, J. / Villanueva, I. / Thompson, C.A.H. / Dudek, S. / Ennis, S. / Smith, J.R. ...Perez-Vargas, J. / Worrall, L.J. / Olmstead, A.D. / Ton, A.T. / Lee, J. / Villanueva, I. / Thompson, C.A.H. / Dudek, S. / Ennis, S. / Smith, J.R. / Shapira, T. / De Guzman, J. / Gang, S. / Ban, F. / Vuckovic, M. / Bielecki, M. / Kovacic, S. / Kenward, C. / Hong, C.Y. / Gordon, D.G. / Levett, P.N. / Krajden, M. / Leduc, R. / Boudreault, P.L. / Niikura, M. / Paetzel, M. / Young, R.N. / Cherkasov, A. / Strynadka, N.C.J. / Jean, F.
External linksEmerg Microbes Infect / PubMed:37555275
MethodsX-ray diffraction
Resolution1.8 - 2.114 Å
Structure data

PDB-8cyu:
Crystal structure of SARS-CoV-2 Mpro with compound C5
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-8cyz:
Crystal structure of SARS-CoV-2 Mpro with compound C4
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-8cz4:
Crystal structure of SARS-CoV-2 Mpro with compound C3
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-8cz7:
Crystal structure of SARS-CoV-2 Mpro with compound C2
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-8sxr:
Crystal structure of SARS-CoV-2 Mpro with C5a
Method: X-RAY DIFFRACTION / Resolution: 2.114 Å

Chemicals

ChemComp-P5X:
N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(isoquinolin-4-yl)acetamide

ChemComp-HOH:
WATER

ChemComp-P6I:
N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-[4-(methylsulfanyl)phenyl]acetamide

ChemComp-P6R:
N-(4-tert-butylphenyl)-N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)acetamide

ChemComp-P7L:
N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-(4-methoxyphenyl)acetamide

ChemComp-WZK:
N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(5-hydroxyisoquinolin-4-yl)acetamide

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / COVID-19 / SARS-CoV-2 / protease / inhibitor / Hydrolase

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