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TitleIdentification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease.
Journal, issue, pagesNat Commun, Vol. 12, Page 3623-3623, Year 2021
Publish dateDec 21, 2020 (structure data deposition date)
AuthorsSu, H. / Yao, S. / Zhao, W. / Zhang, Y. / Liu, J. / Shao, Q. / Wang, Q. / Li, M. / Xie, H. / Shang, W. ...Su, H. / Yao, S. / Zhao, W. / Zhang, Y. / Liu, J. / Shao, Q. / Wang, Q. / Li, M. / Xie, H. / Shang, W. / Ke, C. / Feng, L. / Jiang, X. / Shen, J. / Xiao, G. / Jiang, H. / Zhang, L. / Ye, Y. / Xu, Y.
External linksNat Commun / PubMed:34131140
MethodsX-ray diffraction
Resolution1.75 - 2.35 Å
Structure data

PDB-7dpp:
SARS-CoV-2 3CL protease (3CLpro) in complex with myricetin
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-7dpu:
SARS-CoV-2 3CL protease (3CLpro) in complex with 7-O-methyl-myricetin
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-7dpv:
SARS-CoV-2 3CL protease (3CLpro) in complex with 7-O-methyl-dihydromyricetin
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

Chemicals

ChemComp-MYC:
3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE

ChemComp-HOH:
WATER

ChemComp-HER:
7-methoxy-3,5-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one

ChemComp-GOL:
GLYCEROL

ChemComp-HF0:
(2S,3S)-3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / SARS-CoV-2 / 3CLpro / inhibitor / complex / myricetin

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