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Structure paper

TitleHuman HDAC isoform selectivity achieved via exploitation of the acetate release channel with structurally unique small molecule inhibitors.
Journal, issue, pagesBioorg. Med. Chem., Vol. 19, Page 4626-4634, Year 2011
Publish dateJun 13, 2011 (structure data deposition date)
AuthorsWhitehead, L. / Dobler, M.R. / Radetich, B. / Zhu, Y. / Atadja, P.W. / Claiborne, T. / Grob, J.E. / McRiner, A. / Pancost, M.R. / Patnaik, A. ...Whitehead, L. / Dobler, M.R. / Radetich, B. / Zhu, Y. / Atadja, P.W. / Claiborne, T. / Grob, J.E. / McRiner, A. / Pancost, M.R. / Patnaik, A. / Shao, W. / Shultz, M. / Tichkule, R. / Tommasi, R.A. / Vash, B. / Wang, P. / Stams, T.
External linksBioorg. Med. Chem. / PubMed:21723733
MethodsX-ray diffraction
Resolution2 - 2.7 Å
Structure data

PDB-3sff:
Crystal Structure of Human HDAC8 Inhibitor Complex, an Amino Acid Derived Inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3sfh:
Crystal Structure of Human HDAC8 Inhibitor Complex, an Amino Acid Derived Inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

Chemicals

ChemComp-0DI:
(2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one

ChemComp-K:
Unknown entry

ChemComp-ZN:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-ACT:
ACETATE ION

ChemComp-1DI:
(2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-isoindol-2-yl)propan-1-one

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / deacetylase / NVP-LCI785 / HYDROLASE-HYDROLASE INHIBITOR complex

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