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TitleA Novel Class of Schistosoma mansoni Histone Deacetylase 8 (HDAC8) Inhibitors Identified by Structure-Based Virtual Screening and In Vitro Testing.
Journal, issue, pagesMolecules, Vol. 23, Year 2018
Publish dateFeb 26, 2018 (structure data deposition date)
AuthorsSimoben, C.V. / Robaa, D. / Chakrabarti, A. / Schmidtkunz, K. / Marek, M. / Lancelot, J. / Kannan, S. / Melesina, J. / Shaik, T.B. / Pierce, R.J. ...Simoben, C.V. / Robaa, D. / Chakrabarti, A. / Schmidtkunz, K. / Marek, M. / Lancelot, J. / Kannan, S. / Melesina, J. / Shaik, T.B. / Pierce, R.J. / Romier, C. / Jung, M. / Sippl, W.
External linksMolecules / PubMed:29498707
MethodsX-ray diffraction
Resolution1.548 Å
Structure data

PDB-6fu1:
Crystal structure of Schistosoma mansoni HDAC8 complexed with a n-alkyl hydroxamate
Method: X-RAY DIFFRACTION / Resolution: 1.548 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-K:
Unknown entry

ChemComp-E7Q:
~{N}-[(3~{S})-1-(4-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-~{N}-oxidanyl-hexanamide

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

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

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