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Structure paper

TitleThe H163A mutation unravels an oxidized conformation of the SARS-CoV-2 main protease.
Journal, issue, pagesNat Commun, Vol. 14, Page 5625-5625, Year 2023
Publish dateJun 17, 2022 (structure data deposition date)
AuthorsTran, N. / Dasari, S. / Barwell, S.A.E. / McLeod, M.J. / Kalyaanamoorthy, S. / Holyoak, T. / Ganesan, A.
External linksNat Commun / PubMed:37699927
MethodsX-ray diffraction
Resolution1.95 - 2.49 Å
Structure data

PDB-8dd6:
SARS-CoV-2 Main Protease (Mpro) H163A Mutant in Complex with GC376
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-8ddl:
SARS-CoV-2 Main Protease (Mpro) H163A Mutant Apo Structure
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-8sg6:
SARS-CoV-2 Main Protease (Mpro) H163A Mutant Reduced with 20mM TCEP
Method: X-RAY DIFFRACTION / Resolution: 2.49 Å

Chemicals

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

ChemComp-K36:
(1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid / medication, antivirus*YM

ChemComp-HOH:
WATER

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-NA:
Unknown entry

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-GOL:
GLYCEROL

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsHYDROLASE/HYDROLASE INHIBITOR / cysteine protease / SARS-CoV-2 / 3CL-like / GC376 / VIRAL PROTEIN / HYDROLASE-HYDROLASE INHIBITOR complex / HYDROLASE / disulfide bond

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