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TitleBiological Evaluation and X-ray Co-crystal Structures of Cyclohexylpyrrolidine Ligands for Trypanothione Reductase, an Enzyme from the Redox Metabolism of Trypanosoma.
Journal, issue, pagesChemMedChem, Vol. 13, Page 957-967, Year 2018
Publish dateDec 6, 2017 (structure data deposition date)
AuthorsDe Gasparo, R. / Brodbeck-Persch, E. / Bryson, S. / Hentzen, N.B. / Kaiser, M. / Pai, E.F. / Krauth-Siegel, R.L. / Diederich, F.
External linksChemMedChem / PubMed:29624890
MethodsX-ray diffraction
Resolution2.73 - 2.797 Å
Structure data

PDB-6btl:
Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor RD117 1-[2-(Piperazin-1-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole
Method: X-RAY DIFFRACTION / Resolution: 2.797 Å

PDB-6bu7:
Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor RD130 1-[2-(Piperidin-4-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole
Method: X-RAY DIFFRACTION / Resolution: 2.73 Å

Chemicals

ChemComp-FAD:
FLAVIN-ADENINE DINUCLEOTIDE / FAD*YM

ChemComp-SO4:
SULFATE ION

ChemComp-RD7:
1-[2-(piperazin-1-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole

ChemComp-GOL:
GLYCEROL

ChemComp-EPE:
4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / pH buffer*YM

ChemComp-HOH:
WATER

ChemComp-RD0:
1-[2-(piperidin-4-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole

Source
  • trypanosoma brucei brucei treu927 (eukaryote)
  • trypanosoma brucei brucei (strain 927/4 gutat10.1) (eukaryote)
KeywordsOXIDOREDUCTASE/Inhibitor / Inhibitor / Complex / Sleeping Sickness / OXIDOREDUCTASE-Inhibitor complex / Trypanosoma

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