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TitleDiscovery and Characterization of a Chemical Probe Targeting the Zinc-Finger Ubiquitin-Binding Domain of HDAC6.
Journal, issue, pagesJ. Med. Chem., Vol. 66, Page 10273-10288, Year 2023
Publish dateFeb 8, 2023 (structure data deposition date)
AuthorsHarding, R.J. / Franzoni, I. / Mann, M.K. / Szewczyk, M.M. / Mirabi, B. / Ferreira de Freitas, R. / Owens, D.D.G. / Ackloo, S. / Scheremetjew, A. / Juarez-Ornelas, K.A. ...Harding, R.J. / Franzoni, I. / Mann, M.K. / Szewczyk, M.M. / Mirabi, B. / Ferreira de Freitas, R. / Owens, D.D.G. / Ackloo, S. / Scheremetjew, A. / Juarez-Ornelas, K.A. / Sanichar, R. / Baker, R.J. / Dank, C. / Brown, P.J. / Barsyte-Lovejoy, D. / Santhakumar, V. / Schapira, M. / Lautens, M. / Arrowsmith, C.H.
External linksJ. Med. Chem. / PubMed:37499118
MethodsX-ray diffraction
Resolution1.55 - 1.62 Å
Structure data

PDB-8g43:
Structure of HDAC6 zinc-finger ubiquitin binding domain in complex with 3-(3-(2-(methylamino)-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-8g44:
Structure of HDAC6 zinc-finger ubiquitin binding domain in complex with 3-(3-(2-(benzylamino)-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-8g45:
Structure of HDAC6 zinc-finger ubiquitin binding domain in complex with SGC-UBD253 chemical probe
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-ZU6:
3-{3-[2-(methylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propanoic acid

ChemComp-HOH:
WATER

ChemComp-ZU9:
3-{3-[2-(benzylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propanoic acid

ChemComp-ZUE:
3-[8-chloro-3-(2-{[(2-methoxyphenyl)methyl]amino}-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-2-yl]propanoic acid

Source
  • homo sapiens (human)
KeywordsHYDROLASE/INHIBITOR / Inhibitor / chemical probe / HDAC6 / histone deacetylase / Structural Genomics / Structural Genomics Consortium / SGC / HYDROLASE / HYDROLASE-INHIBITOR complex

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