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Structure paper

TitleDiscovery of ethyl ketone-based HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 30, Page 127197-127197, Year 2020
Publish dateMar 27, 2020 (structure data deposition date)
AuthorsYu, W. / Liu, J. / Yu, Y. / Zhang, V. / Clausen, D. / Kelly, J. / Wolkenberg, S. / Beshore, D. / Duffy, J.L. / Chung, C.C. ...Yu, W. / Liu, J. / Yu, Y. / Zhang, V. / Clausen, D. / Kelly, J. / Wolkenberg, S. / Beshore, D. / Duffy, J.L. / Chung, C.C. / Myers, R.W. / Klein, D.J. / Fells, J. / Holloway, K. / Wu, J. / Wu, G. / Howell, B.J. / Barnard, R.J.O. / Kozlowski, J.
External linksBioorg. Med. Chem. Lett. / PubMed:32331932
MethodsX-ray diffraction
Resolution1.32 - 1.46 Å
Structure data

PDB-6wbw:
Structure of Human HDAC2 in complex with an ethyl ketone inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.46 Å

PDB-6wbz:
Structure of Human HDAC2 in complex with an ethyl ketone inhibitor containing a spiro-bicyclic group
Method: X-RAY DIFFRACTION / Resolution: 1.32 Å

Chemicals

ChemComp-TV1:
N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-1-methylazetidine-3-carboxamide

ChemComp-ZN:
Unknown entry

ChemComp-CA:
Unknown entry

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-HOH:
WATER

ChemComp-SO4:
SULFATE ION

ChemComp-TV7:
(1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE Inhibitor / Histone Deacetylase / HYDROLASE / HYDROLASE-HYDROLASE Inhibitor complex

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