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Structure paper

TitleRole of Fluorination in the Histone Deacetylase 6 (HDAC6) Selectivity of Benzohydroxamate-Based Inhibitors.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 12, Page 1810-1817, Year 2021
Publish dateMar 31, 2021 (structure data deposition date)
AuthorsSandrone, G. / Cukier, C.D. / Zrubek, K. / Marchini, M. / Vergani, B. / Caprini, G. / Fossati, G. / Steinkuhler, C. / Stevenazzi, A.
External linksAcs Med. Chem. Lett. / PubMed:34795871
MethodsX-ray diffraction
Resolution1.9 - 2.3 Å
Structure data

PDB-7o2p:
Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with ITF3756
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-7o2r:
Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with ITF3985
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-UZW:
~{N}-oxidanyl-4-[(5-thiophen-2-yl-1,2,3,4-tetrazol-1-yl)methyl]benzamide

ChemComp-ZN:
Unknown entry

ChemComp-K:
Unknown entry

ChemComp-IOD:
IODIDE ION

ChemComp-GOL:
GLYCEROL

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-B3P:
2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / pH buffer*YM

ChemComp-HOH:
WATER

ChemComp-V05:
3,5-bis(fluoranyl)-~{N}-oxidanyl-4-[(5-pyrimidin-2-yl-1,2,3,4-tetrazol-2-yl)methyl]benzamide

Source
  • danio rerio (zebrafish)
KeywordsHYDROLASE / histone deacetylase / complex with hydroxamate inhibitor

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