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TitleIn silico screening-based discovery of novel covalent inhibitors of the SARS-CoV-2 3CL protease.
Journal, issue, pagesEur. J. Med. Chem., Vol. 231, Page 114130-114130, Year 2022
Publish dateNov 8, 2021 (structure data deposition date)
AuthorsXiong, M. / Nie, T. / Shao, Q. / Li, M. / Su, H. / Xu, Y.
External linksEur. J. Med. Chem. / PubMed:35114541
MethodsX-ray diffraction
Resolution2.51 Å
Structure data

PDB-7vvt:
SARS-CoV-2 3CL protease (3CLpro) in complex with a covalent inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.51 Å

Chemicals

ChemComp-80X:
N-(3-chlorophenyl)-2-[(2R)-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanamide

ChemComp-HOH:
WATER

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL INHIBITOR/COMPLEX / Main protease / covalent inhibitor / VIRAL PROTEIN-INHIBITOR COMPLEX / VIRAL INHIBITOR-COMPLEX complex

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