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TitleInsights Into Drug Repurposing, as Well as Specificity and Compound Properties of Piperidine-Based SARS-CoV-2 PLpro Inhibitors.
Journal, issue, pagesFront Chem, Vol. 10, Page 861209-861209, Year 2022
Publish dateFeb 15, 2022 (structure data deposition date)
AuthorsCalleja, D.J. / Kuchel, N. / Lu, B.G.C. / Birkinshaw, R.W. / Klemm, T. / Doerflinger, M. / Cooney, J.P. / Mackiewicz, L. / Au, A.E. / Yap, Y.Q. ...Calleja, D.J. / Kuchel, N. / Lu, B.G.C. / Birkinshaw, R.W. / Klemm, T. / Doerflinger, M. / Cooney, J.P. / Mackiewicz, L. / Au, A.E. / Yap, Y.Q. / Blackmore, T.R. / Katneni, K. / Crighton, E. / Newman, J. / Jarman, K.E. / Call, M.J. / Lechtenberg, B.C. / Czabotar, P.E. / Pellegrini, M. / Charman, S.A. / Lowes, K.N. / Mitchell, J.P. / Nachbur, U. / Lessene, G. / Komander, D.
External linksFront Chem / PubMed:35494659
MethodsX-ray diffraction
Resolution2.66 Å
Structure data

PDB-7tzj:
SARS CoV-2 PLpro in complex with inhibitor 3k
Method: X-RAY DIFFRACTION / Resolution: 2.66 Å

Chemicals

ChemComp-S88:
N-[(3-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide

ChemComp-ZN:
Unknown entry

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

ChemComp-HOH:
WATER

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsHYDROLASE/HYDROLASE inhibitor / SARS CoV-2 / papain-like protease / 3k / COVID19 / inhibitor / complex / HYDROLASE/Inhibitor / HYDROLASE / HYDROLASE-HYDROLASE inhibitor complex

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