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Structure paper

TitleStructure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors
Journal, issue, pagesTo Be Published
Publish dateMar 26, 2019 (structure data deposition date)
AuthorsZheng, X. / Conti, C. / Caravella, J. / Zablocki, M.-M. / Bair, K. / Barczak, N. / Han, B. / Lancia Jr., D. / Liu, C. / Martin, M. ...Zheng, X. / Conti, C. / Caravella, J. / Zablocki, M.-M. / Bair, K. / Barczak, N. / Han, B. / Lancia Jr., D. / Liu, C. / Martin, M. / Ng, P.Y. / Rudnitskaya, A. / Thomason, J.J. / Garcia-Dancey, R. / Hardy, C. / Lahdenranta, J. / Leng, C. / Li, P. / Pardo, E. / Saldahna, A. / Tan, T. / Toms, A.V. / Yao, L. / Zhang, C.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution2.7 - 2.88 Å
Structure data

PDB-6oda:
Crystal structure of HDAC8 in complex with compound 2
Method: X-RAY DIFFRACTION / Resolution: 2.88 Å

PDB-6odb:
Crystal structure of HDAC8 in complex with compound 3
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-6odc:
Crystal structure of HDAC8 in complex with compound 30
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

Chemicals

ChemComp-C7:
N-{2-[3-(hydroxyamino)-3-oxopropyl]phenyl}-3-(trifluoromethyl)benzamide

ChemComp-ZN:
Unknown entry

ChemComp-K:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-M8G:
N-{2-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxybenzamide

ChemComp-GOL:
GLYCEROL

ChemComp-M7Y:
(2E)-3-[2-(3-cyclopentyl-5,5-dimethyl-2-oxoimidazolidin-1-yl)phenyl]-N-hydroxyprop-2-enamide

ChemComp-EDO:
1,2-ETHANEDIOL

Source
  • homo sapiens (human)
KeywordsHYDROLASE / histone deacetylase / HDAC8 / hydroxamic acid

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