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TitleInhibition mechanism of SARS-CoV-2 main protease by ebselen and its derivatives.
Journal, issue, pagesNat Commun, Vol. 12, Page 3061-3061, Year 2021
Publish dateDec 15, 2020 (structure data deposition date)
AuthorsAmporndanai, K. / Meng, X. / Shang, W. / Jin, Z. / Rogers, M. / Zhao, Y. / Rao, Z. / Liu, Z.J. / Yang, H. / Zhang, L. ...Amporndanai, K. / Meng, X. / Shang, W. / Jin, Z. / Rogers, M. / Zhao, Y. / Rao, Z. / Liu, Z.J. / Yang, H. / Zhang, L. / O'Neill, P.M. / Samar Hasnain, S.
External linksNat Commun / PubMed:34031399
MethodsX-ray diffraction
Resolution1.65 - 2.05 Å
Structure data

PDB-7baj:
Crystal structure of ligand-free SARS-CoV-2 main protease
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-7bak:
Crystal structure of SARS-CoV-2 main protease treated with ebselen
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-7bal:
Crystal structure of SARS-CoV-2 main protease treated with ebselen derivative of MR6-31-2
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

Chemicals

ChemComp-HOH:
WATER

ChemComp-SE:
SELENIUM ATOM

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / SARS-CoV-2 / main protease / COVID19 / ebselen

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