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TitleStructure-Based Discovery and Structural Basis of a Novel Broad-Spectrum Natural Product against the Main Protease of Coronavirus.
Journal, issue, pagesJ. Virol., Vol. 96, Page e0125321-e0125321, Year 2022
Publish dateDec 24, 2020 (structure data deposition date)
AuthorsZhang, Y. / Gao, H. / Hu, X. / Wang, Q. / Zhong, F. / Zhou, X. / Lin, C. / Yang, Y. / Wei, J. / Du, W. ...Zhang, Y. / Gao, H. / Hu, X. / Wang, Q. / Zhong, F. / Zhou, X. / Lin, C. / Yang, Y. / Wei, J. / Du, W. / Huang, H. / Zhou, H. / He, W. / Zhang, H. / McCormick, P.J. / Fu, J. / Wang, D. / Fu, Y. / Lu, X. / Zhang, T. / Duan, J. / Qin, B. / Jiang, H. / Luo, J. / Chen, Q. / Luo, Q. / Cheng, L. / Zhang, Z. / Zhang, J. / Li, J.
External linksJ. Virol. / PubMed:34586857
MethodsX-ray diffraction
Resolution1.99 - 2.28085164536 Å
Structure data

PDB-7dqz:
Crystal structure of SARS 3C-like protease in apo form
Method: X-RAY DIFFRACTION / Resolution: 1.99 Å

PDB-7eo7:
Crystal structure of HCoV-NL63 3C-like protease in complex with an inhibitor Shikonin
Method: X-RAY DIFFRACTION / Resolution: 2.24916621935 Å

PDB-7eo8:
Crystal structure of SARS coronavirus main protease in complex with an inhibitor Shikonin
Method: X-RAY DIFFRACTION / Resolution: 2.28085164536 Å

Chemicals

ChemComp-HOH:
WATER

ChemComp-FNO:
2-[(1R)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione

Source
  • human sars coronavirus
  • human coronavirus nl63
  • severe acute respiratory syndrome-related coronavirus
KeywordsVIRAL PROTEIN / SARS apo 3C-like protease / HCoV / SARS coronavirus main protease 3CL

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