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Structure paper

TitleStructure-Based Design, Synthesis, and Biological Evaluation of Triazole-Based smHDAC8 Inhibitors.
Journal, issue, pagesChemmedchem, Vol. 15, Page 571-584, Year 2020
Publish dateDec 2, 2019 (structure data deposition date)
AuthorsKalinin, D.V. / Jana, S.K. / Pfafenrot, M. / Chakrabarti, A. / Melesina, J. / Shaik, T.B. / Lancelot, J. / Pierce, R.J. / Sippl, W. / Romier, C. ...Kalinin, D.V. / Jana, S.K. / Pfafenrot, M. / Chakrabarti, A. / Melesina, J. / Shaik, T.B. / Lancelot, J. / Pierce, R.J. / Sippl, W. / Romier, C. / Jung, M. / Holl, R.
External linksChemmedchem / PubMed:31816172
MethodsX-ray diffraction
Resolution1.61 Å
Structure data

PDB-6tld:
Crystal structure of Schistosoma mansoni HDAC8 complexed with a triazole hydroxamate inhibitor 2
Method: X-RAY DIFFRACTION / Resolution: 1.61 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-K:
Unknown entry

ChemComp-NK5:
~{N}-oxidanyl-1-phenyl-1,2,3-triazole-4-carboxamide

ChemComp-DMF:
DIMETHYLFORMAMIDE

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

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

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