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TitleDevelopment of Highly Potent Noncovalent Inhibitors of SARS-CoV-2 3CLpro.
Journal, issue, pagesAcs Cent. Sci., Vol. 9, Page 217-227, Year 2023
Publish dateApr 16, 2021 (structure data deposition date)
AuthorsHou, N. / Shuai, L. / Zhang, L. / Xie, X. / Tang, K. / Zhu, Y. / Yu, Y. / Zhang, W. / Tan, Q. / Zhong, G. ...Hou, N. / Shuai, L. / Zhang, L. / Xie, X. / Tang, K. / Zhu, Y. / Yu, Y. / Zhang, W. / Tan, Q. / Zhong, G. / Wen, Z. / Wang, C. / He, X. / Huo, H. / Gao, H. / Xu, Y. / Xue, J. / Peng, C. / Zou, J. / Schindewolf, C. / Menachery, V. / Su, W. / Yuan, Y. / Shen, Z. / Zhang, R. / Yuan, S. / Yu, H. / Shi, P.Y. / Bu, Z. / Huang, J. / Hu, Q.
External linksAcs Cent. Sci. / PubMed:36844503
MethodsX-ray diffraction
Resolution1.83 - 2.98 Å
Structure data

PDB-7en8:
Crystal structure of SARS-CoV-2 3CLpro in complex with the non-covalent inhibitor WU-04
Method: X-RAY DIFFRACTION / Resolution: 1.83 Å

PDB-7en9:
Crystal structure of SARS-CoV-2 3CLpro in complex with the non-covalent inhibitor WU-02
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-7end:
Crystal structure of SARS-CoV 3CLpro in complex with the non-covalent inhibitor WU-04
Method: X-RAY DIFFRACTION / Resolution: 1.99 Å

PDB-7ene:
Crystal structure of MERS-CoV 3CLpro in complex with the non-covalent inhibitor WU-04
Method: X-RAY DIFFRACTION / Resolution: 2.98 Å

Chemicals

ChemComp-J7R:
~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-J7O:
5-bromanyl-~{N}-methyl-3-nitro-2-[(4~{R},5~{S})-2-(7-oxidanylisoquinolin-4-yl)carbonyl-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]benzamide

Source
  • severe acute respiratory syndrome coronavirus 2
  • human sars coronavirus
  • middle east respiratory syndrome coronavirus
KeywordsVIRAL PROTEIN / Non-covalent / Inhibitor / 3CLpro / Coronavirus

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