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TitleIdentification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen.
Journal, issue, pagesAcs Pharmacol Transl Sci, Vol. 4, Page 1096-1110, Year 2021
Publish dateNov 30, 2020 (structure data deposition date)
AuthorsKuzikov, M. / Costanzi, E. / Reinshagen, J. / Esposito, F. / Vangeel, L. / Wolf, M. / Ellinger, B. / Claussen, C. / Geisslinger, G. / Corona, A. ...Kuzikov, M. / Costanzi, E. / Reinshagen, J. / Esposito, F. / Vangeel, L. / Wolf, M. / Ellinger, B. / Claussen, C. / Geisslinger, G. / Corona, A. / Iaconis, D. / Talarico, C. / Manelfi, C. / Cannalire, R. / Rossetti, G. / Gossen, J. / Albani, S. / Musiani, F. / Herzog, K. / Ye, Y. / Giabbai, B. / Demitri, N. / Jochmans, D. / Jonghe, S. / Rymenants, J. / Summa, V. / Tramontano, E. / Beccari, A.R. / Leyssen, P. / Storici, P. / Neyts, J. / Gribbon, P. / Zaliani, A.
External linksAcs Pharmacol Transl Sci / PubMed:35287429
MethodsX-ray diffraction
Resolution1.77 Å
Structure data

PDB-7b3e:
Crystal structure of myricetin covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-CL:
Unknown entry

ChemComp-MYC:
3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / SARS-CoV-2 / Mpro / 3CLpro / EXSCALATE4COV / drug discovery / Elettra / myricetin

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