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TitleStructure and inhibition of the SARS-CoV-2 main protease reveal strategy for developing dual inhibitors against M pro and cathepsin L.
Journal, issue, pagesSci Adv, Vol. 6, Year 2020
Publish dateJun 3, 2020 (structure data deposition date)
AuthorsSacco, M.D. / Ma, C. / Lagarias, P. / Gao, A. / Townsend, J.A. / Meng, X. / Dube, P. / Zhang, X. / Hu, Y. / Kitamura, N. ...Sacco, M.D. / Ma, C. / Lagarias, P. / Gao, A. / Townsend, J.A. / Meng, X. / Dube, P. / Zhang, X. / Hu, Y. / Kitamura, N. / Hurst, B. / Tarbet, B. / Marty, M.T. / Kolocouris, A. / Xiang, Y. / Chen, Y. / Wang, J.
External linksSci Adv / PubMed:33158912
MethodsX-ray diffraction
Resolution1.45 - 1.7 Å
Structure data

PDB-6xa4:
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with UAW241
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-6xbg:
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor UAW246
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-6xbh:
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor UAW247
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-6xbi:
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor UAW248
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-6xfn:
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with UAW243
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-NA:
Unknown entry

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

Source
  • severe acute respiratory syndrome coronavirus 2
  • synthetic construct (others)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / COVID / COVID19 / COVID-19 / SARS / SARS COV2 / COV / NCOV 19 / CORONAVIRUS / MAIN PROTEASE / 3CL / MPRO / PRO / VIRAL PROTEIN / GC376 / calpain inhibitor II / leupeptin / calpain / aldehyde / GC-376 / 3cl-like / a-ketoamide / alpheketoamide / alpha / ketoamide / PEPTIDOMIMETIC / PROTEASE / CYSTEINE / HYDROLASE-HYDROLASE INHIBITOR complex / UAW41 / UAW246 / UAW247 / UAW248 / 246 / 247 / 248 / HYDROLASE / calpain inhibitor XII / 12 / calpain inhibitor 12

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