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TitleX-ray crystal structure guided discovery of new selective, substrate-mimicking sirtuin 2 inhibitors that exhibit activities against non-small cell lung cancer cells.
Journal, issue, pagesEur J Med Chem, Vol. 155, Page 806-823, Year 2018
Publish dateNov 7, 2017 (structure data deposition date)
AuthorsYang, L.L. / Wang, H.L. / Zhong, L. / Yuan, C. / Liu, S.Y. / Yu, Z.J. / Liu, S. / Yan, Y.H. / Wu, C. / Wang, Y. ...Yang, L.L. / Wang, H.L. / Zhong, L. / Yuan, C. / Liu, S.Y. / Yu, Z.J. / Liu, S. / Yan, Y.H. / Wu, C. / Wang, Y. / Wang, Z. / Yu, Y. / Chen, Q. / Li, G.B.
External linksEur J Med Chem / PubMed:29957526
MethodsX-ray diffraction
Resolution1.483 - 1.735 Å
Structure data

PDB-5yql:
Crystal structure of Sirt2 in complex with selective inhibitor A2I
Method: X-RAY DIFFRACTION / Resolution: 1.601 Å

PDB-5yqm:
Crystal structure of Sirt2 in complex with selective inhibitor A29
Method: X-RAY DIFFRACTION / Resolution: 1.735 Å

PDB-5yqn:
Crystal structure of Sirt2 in complex with selective inhibitor L55
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-5yqo:
Crystal structure of Sirt2 in complex with selective inhibitor L5C
Method: X-RAY DIFFRACTION / Resolution: 1.483 Å

Chemicals

ChemComp-A2I:
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(phenoxymethyl)phenyl]ethanamide

ChemComp-ZN:
Unknown entry

ChemComp-BME:
BETA-MERCAPTOETHANOL

ChemComp-HOH:
WATER

ChemComp-A2X:
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenylsulfanylphenyl)ethanamide

ChemComp-L55:
N-[3-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-L5C:
N-[4-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / NAD-dependent deacetylase sirtuin-2 / Inhibitor / Complex / HYDROLASE-HYDROLASE INHIBITOR complex

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