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Structure paper

TitleNMR Spectroscopy of the Main Protease of SARS-CoV-2 and Fragment-Based Screening Identify Three Protein Hotspots and an Antiviral Fragment.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 60, Page 25428-25435, Year 2021
Publish dateMar 10, 2021 (structure data deposition date)
AuthorsCantrelle, F.X. / Boll, E. / Brier, L. / Moschidi, D. / Belouzard, S. / Landry, V. / Leroux, F. / Dewitte, F. / Landrieu, I. / Dubuisson, J. ...Cantrelle, F.X. / Boll, E. / Brier, L. / Moschidi, D. / Belouzard, S. / Landry, V. / Leroux, F. / Dewitte, F. / Landrieu, I. / Dubuisson, J. / Deprez, B. / Charton, J. / Hanoulle, X.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:34570415
MethodsX-ray diffraction
Resolution1.474 - 1.477 Å
Structure data

PDB-7nts:
Crystal structure of the SARS-CoV-2 Main Protease with oxidized C145
Method: X-RAY DIFFRACTION / Resolution: 1.477 Å

PDB-7p51:
CRYSTAL STRUCTURE OF THE SARS-COV-2 MAIN PROTEASE COMPLEXED WITH FRAGMENT F01
Method: X-RAY DIFFRACTION / Resolution: 1.474 Å

Chemicals

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-GOL:
GLYCEROL

ChemComp-FMT:
FORMIC ACID

ChemComp-HOH:
WATER

ChemComp-NA:
Unknown entry

ChemComp-5P9:
N-(5-chloropyridin-2-yl)-3-oxo-2,3-dihydro-1H-indene-1-carboxamide

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / 3CLpro / main protease / SARS-CoV-2 / 2019-nCov / CSO / INHIBITOR

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