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TitleSelective and Bioavailable HDAC6 2-(Difluoromethyl)-1,3,4-oxadiazole Substrate Inhibitors and Modeling of Their Bioactivation Mechanism.
Journal, issue, pagesJ. Med. Chem., Vol. 66, Page 14188-14207, Year 2023
Publish dateFeb 12, 2023 (structure data deposition date)
AuthorsRipa, L. / Sandmark, J. / Hughes, G. / Shamovsky, I. / Gunnarsson, A. / Johansson, J. / Llinas, A. / Collins, M. / Jung, B. / Noven, A. ...Ripa, L. / Sandmark, J. / Hughes, G. / Shamovsky, I. / Gunnarsson, A. / Johansson, J. / Llinas, A. / Collins, M. / Jung, B. / Noven, A. / Pemberton, N. / Mogemark, M. / Xiong, Y. / Li, Q. / Tangefjord, S. / Ek, M. / Astrand, A.
External linksJ. Med. Chem. / PubMed:37797307
MethodsX-ray diffraction
Resolution1.47 - 1.51 Å
Structure data

PDB-8cj7:
HDAC6 selective degraded (difluoromethyl)-1,3,4-oxadiazole substrate inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.51 Å

PDB-8qa7:
Crystal structure of HDAC6 catalytic domain 2 from zebrafish in complex with buffer component.
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

Chemicals

ChemComp-K:
Unknown entry

ChemComp-ZN:
Unknown entry

ChemComp-UTO:
6-[(5-pyridin-2-yl-1,2$l^{4},3,4-tetrazacyclopenta-1,3-dien-2-yl)methyl]pyridine-3-carbohydrazide

ChemComp-IOD:
IODIDE ION

ChemComp-HOH:
WATER

ChemComp-EPE:
4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / pH buffer*YM

Source
  • danio rerio (zebrafish)
KeywordsHYDROLASE / inhibitor / small molecule hydrazide / HDAC6 / oxadiazole / histone / METAL BINDING PROTEIN / histone deacetylase 6

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