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TitleDevelopment of 1,2,4-Oxadiazoles as Potent and Selective Inhibitors of the Human Deacetylase Sirtuin 2: Structure-Activity Relationship, X-ray Crystal Structure, and Anticancer Activity.
Journal, issue, pagesJ. Med. Chem., Vol. 60, Page 2344-2360, Year 2017
Publish dateNov 4, 2016 (structure data deposition date)
AuthorsMoniot, S. / Forgione, M. / Lucidi, A. / Hailu, G.S. / Nebbioso, A. / Carafa, V. / Baratta, F. / Altucci, L. / Giacche, N. / Passeri, D. ...Moniot, S. / Forgione, M. / Lucidi, A. / Hailu, G.S. / Nebbioso, A. / Carafa, V. / Baratta, F. / Altucci, L. / Giacche, N. / Passeri, D. / Pellicciari, R. / Mai, A. / Steegborn, C. / Rotili, D.
External linksJ. Med. Chem. / PubMed:28240897
MethodsX-ray diffraction
Resolution1.89 Å
Structure data

PDB-5mar:
Structure of human SIRT2 in complex with 1,2,4-Oxadiazole inhibitor and ADP ribose.
Method: X-RAY DIFFRACTION / Resolution: 1.89 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-AR6:
[(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL

ChemComp-7KE:
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol

ChemComp-EDO:
1,2-ETHANEDIOL

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

ChemComp-GOL:
GLYCEROL

ChemComp-ACT:
ACETATE ION

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHYDROLASE / Sirtuin / NAD-dependent Protein deacylase / Inhibitor Complex

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