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Structure paper

TitleDe novo design of SARS-CoV-2 main protease inhibitors with characteristic binding modes.
Journal, issue, pagesStructure, Vol. 32, Page 1327-1334.e3, Year 2024
Publish dateMay 11, 2023 (structure data deposition date)
AuthorsZhu, Y. / Meng, J. / Feng, B. / Zhao, Y. / Zang, Y. / Lu, L. / Su, M. / Yang, Q. / Zhang, Q. / Feng, L. ...Zhu, Y. / Meng, J. / Feng, B. / Zhao, Y. / Zang, Y. / Lu, L. / Su, M. / Yang, Q. / Zhang, Q. / Feng, L. / Zhao, J. / Shao, M. / Ma, Y. / Yang, X. / Yang, H. / Li, J. / Jiang, X. / Rao, Z.
External linksStructure / PubMed:38925121
MethodsX-ray diffraction
Resolution1.59 - 1.7 Å
Structure data

PDB-8jcj:
The crystal structure of SARS-CoV-2 main protease in complex with Compound 18
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-8jck:
The crystal structure of SARS-CoV-2 main protease in complex with Compound 32
Method: X-RAY DIFFRACTION / Resolution: 1.61 Å

PDB-8jcl:
The crystal structure of SARS-CoV-2 main protease in complex with Compound 52
Method: X-RAY DIFFRACTION / Resolution: 1.59 Å

PDB-8jcm:
The crystal structure of SARS-CoV-2 main protease in complex with Compound 55
Method: X-RAY DIFFRACTION / Resolution: 1.61 Å

PDB-8jcn:
The crystal structure of SARS-CoV-2 main protease in complex with Compound 58
Method: X-RAY DIFFRACTION / Resolution: 1.61 Å

PDB-8jco:
The crystal structure of SARS-CoV-2 main protease in complex with Compound 65
Method: X-RAY DIFFRACTION / Resolution: 1.69 Å

Chemicals

ChemComp-PBP:
p-Bromophenacyl bromide

ChemComp-H2S:
HYDROSULFURIC ACID

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

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER


ChemComp, No image

ChemComp-A8J:
Unknown entry


ChemComp, No image

ChemComp-AIE:
Unknown entry


ChemComp, No image

ChemComp-AJF:
Unknown entry


ChemComp, No image

ChemComp-AO0:
Unknown entry


ChemComp, No image

ChemComp-B7Y:
Unknown entry

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsHYDROLASE / SARS-CoV-2 / Main protease / 3CLpro / Mpro / Viral protease / Compound 18 / Compound 32 / Compound 52 / Compound 55 / Compound 58 / Compound 65

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