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Structure paper

TitleRedefining the Histone Deacetylase Inhibitor Pharmacophore: High Potency with No Zinc Cofactor Interaction.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 12, Page 540-547, Year 2021
Publish dateFeb 19, 2021 (structure data deposition date)
AuthorsBeshore, D.C. / Adam, G.C. / Barnard, R.J.O. / Burlein, C. / Gallicchio, S.N. / Holloway, M.K. / Krosky, D. / Lemaire, W. / Myers, R.W. / Patel, S. ...Beshore, D.C. / Adam, G.C. / Barnard, R.J.O. / Burlein, C. / Gallicchio, S.N. / Holloway, M.K. / Krosky, D. / Lemaire, W. / Myers, R.W. / Patel, S. / Plotkin, M.A. / Powell, D.A. / Rada, V. / Cox, C.D. / Coleman, P.J. / Klein, D.J. / Wolkenberg, S.E.
External linksAcs Med. Chem. Lett. / PubMed:33854701
MethodsX-ray diffraction
Resolution1.49 - 1.8 Å
Structure data

PDB-7ltg:
STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH APICIDIN
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7ltk:
STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH AN INHIBITOR THAT LACKS A ZINC BINDING GROUP (COMPOUND 12)
Method: X-RAY DIFFRACTION / Resolution: 1.59 Å

PDB-7ltl:
STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH AN INHIBITOR LACKING A ZINC BINDING GROUP (COMPOUND 19)
Method: X-RAY DIFFRACTION / Resolution: 1.49 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-CA:
Unknown entry

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-YED:
(3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone

ChemComp-HOH:
WATER

ChemComp-ACT:
ACETATE ION

ChemComp-YEM:
N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}-1-methylazetidine-3-carboxamide

ChemComp-SO4:
SULFATE ION

ChemComp-YEV:
(2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}propanamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / HISTONE DEACETYLASE / HYDROLASE / HYDROLASE-HYDROLASE INHIBITOR COMPLEX

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