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TitleSynthesis, structure-activity relationships, cocrystallization and cellular characterization of novel smHDAC8 inhibitors for the treatment of schistosomiasis.
Journal, issue, pagesEur. J. Med. Chem., Vol. 225, Page 113745-113745, Year 2021
Publish dateJul 8, 2021 (structure data deposition date)
AuthorsGhazy, E. / Heimburg, T. / Lancelot, J. / Zeyen, P. / Schmidtkunz, K. / Truhn, A. / Darwish, S. / Simoben, C.V. / Shaik, T.B. / Erdmann, F. ...Ghazy, E. / Heimburg, T. / Lancelot, J. / Zeyen, P. / Schmidtkunz, K. / Truhn, A. / Darwish, S. / Simoben, C.V. / Shaik, T.B. / Erdmann, F. / Schmidt, M. / Robaa, D. / Romier, C. / Jung, M. / Pierce, R. / Sippl, W.
External linksEur. J. Med. Chem. / PubMed:34392190
MethodsX-ray diffraction
Resolution1.546 Å
Structure data

PDB-7p3s:
Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 12
Method: X-RAY DIFFRACTION / Resolution: 1.546 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-K:
Unknown entry

ChemComp-GOL:
GLYCEROL

ChemComp-5IB:
~{N}-[2-methoxy-5-(oxidanylcarbamoyl)phenyl]dibenzofuran-4-carboxamide

ChemComp-HOH:
WATER

Source
  • schistosoma mansoni (invertebrata)
KeywordsHYDROLASE / Epigenetics / Histone deacetylase / HDAC8 / Selective inhibitor / Pathogen

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