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TitleSmall-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 9376-9395, Year 2022
Publish dateMar 7, 2022 (structure data deposition date)
AuthorsPillaiyar, T. / Flury, P. / Kruger, N. / Su, H. / Schakel, L. / Barbosa Da Silva, E. / Eppler, O. / Kronenberger, T. / Nie, T. / Luedtke, S. ...Pillaiyar, T. / Flury, P. / Kruger, N. / Su, H. / Schakel, L. / Barbosa Da Silva, E. / Eppler, O. / Kronenberger, T. / Nie, T. / Luedtke, S. / Rocha, C. / Sylvester, K. / Petry, M.R.I. / McKerrow, J.H. / Poso, A. / Pohlmann, S. / Gutschow, M. / O'Donoghue, A.J. / Xu, Y. / Muller, C.E. / Laufer, S.A.
External linksJ. Med. Chem. / PubMed:35709506
MethodsX-ray diffraction
Resolution1.5 - 2.34 Å
Structure data

PDB-7x6j:
SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3af
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-7x6k:
SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3w
Method: X-RAY DIFFRACTION / Resolution: 2.34 Å

Chemicals

ChemComp-QNC:
quinoline-2-carboxylic acid

ChemComp-HOH:
WATER

ChemComp-9FF:
1H-indole-2-carbaldehyde

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN/INHIBITOR / VIRAL PROTEIN-INHIBITOR COMPLEX

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