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TitleAn automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 M pro inhibitor.
Journal, issue, pagesCell Chem Biol, Vol. 28, Page 1795-1806.e5, Year 2021
Publish dateMar 16, 2021 (structure data deposition date)
AuthorsZaidman, D. / Gehrtz, P. / Filep, M. / Fearon, D. / Gabizon, R. / Douangamath, A. / Prilusky, J. / Duberstein, S. / Cohen, G. / Owen, C.D. ...Zaidman, D. / Gehrtz, P. / Filep, M. / Fearon, D. / Gabizon, R. / Douangamath, A. / Prilusky, J. / Duberstein, S. / Cohen, G. / Owen, C.D. / Resnick, E. / Strain-Damerell, C. / Lukacik, P. / Barr, H. / Walsh, M.A. / von Delft, F. / London, N.
External linksCell Chem Biol / PubMed:34174194
MethodsX-ray diffraction
Resolution2.1 Å
Structure data

PDB-7nw2:
Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-47
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

ChemComp-USZ:
~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{R})-2-[2-(3-fluorophenyl)ethylamino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]propanamide

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

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsHYDROLASE / Diamond I04-1 / fragment screening

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