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TitleSynthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis.
Journal, issue, pagesChemMedChem, Vol. 13, Page 1517-1529, Year 2018
Publish dateJun 26, 2018 (structure data deposition date)
AuthorsBayer, T. / Chakrabarti, A. / Lancelot, J. / Shaik, T.B. / Hausmann, K. / Melesina, J. / Schmidtkunz, K. / Marek, M. / Erdmann, F. / Schmidt, M. ...Bayer, T. / Chakrabarti, A. / Lancelot, J. / Shaik, T.B. / Hausmann, K. / Melesina, J. / Schmidtkunz, K. / Marek, M. / Erdmann, F. / Schmidt, M. / Robaa, D. / Romier, C. / Pierce, R.J. / Jung, M. / Sippl, W.
External linksChemMedChem / PubMed:29806110
MethodsX-ray diffraction
Resolution1.917 - 2.1 Å
Structure data

PDB-6gx3:
Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 1
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-6gxa:
Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 2
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-6gxu:
Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 3
Method: X-RAY DIFFRACTION / Resolution: 1.917 Å

PDB-6gxw:
Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 4
Method: X-RAY DIFFRACTION / Resolution: 2.071 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-K:
Unknown entry

ChemComp-FF2:
4-chloranyl-~{N}-oxidanyl-1-benzothiophene-2-carboxamide

ChemComp-GOL:
GLYCEROL

ChemComp-DMF:
DIMETHYLFORMAMIDE

ChemComp-HOH:
WATER

ChemComp-TB8:
(~{E})-3-(2-chlorophenyl)-~{N}-oxidanyl-prop-2-enamide

ChemComp-FG8:
(~{E})-3-[2-(4-chlorophenyl)sulfanylphenyl]-~{N}-oxidanyl-prop-2-enamide

ChemComp-FGN:
(~{E})-3-[2-[[2,6-bis(chloranyl)phenyl]methoxy]phenyl]-~{N}-oxidanyl-prop-2-enamide

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

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