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TitleBinding to large enzyme pockets: small-molecule inhibitors of trypanothione reductase.
Journal, issue, pagesChemmedchem, Vol. 9, Page 1880-1891, Year 2014
Publish dateOct 30, 2013 (structure data deposition date)
AuthorsPersch, E. / Bryson, S. / Todoroff, N.K. / Eberle, C. / Thelemann, J. / Dirdjaja, N. / Kaiser, M. / Weber, M. / Derbani, H. / Brun, R. ...Persch, E. / Bryson, S. / Todoroff, N.K. / Eberle, C. / Thelemann, J. / Dirdjaja, N. / Kaiser, M. / Weber, M. / Derbani, H. / Brun, R. / Schneider, G. / Pai, E.F. / Krauth-Siegel, R.L. / Diederich, F.
External linksChemmedchem / PubMed:24788386
MethodsX-ray diffraction
Resolution2.5 - 2.8 Å
Structure data

PDB-4nev:
Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor EP127 (5-{5-[1-(PYRROLIDIN-1-YL)CYCLOHEXYL]-1,3-THIAZOL-2-YL}-1H-INDOLE)
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-4new:
Crystal structure of Trypanothione Reductase from Trypanosoma cruzi in complex with inhibitor EP127 (5-{5-[1-(PYRROLIDIN-1-YL)CYCLOHEXYL]-1,3-THIAZOL-2-YL}-1H-INDOLE)
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

Chemicals

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

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

ChemComp-SO4:
SULFATE ION

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

ChemComp-HOH:
WATER

Source
  • trypanosoma brucei brucei (eukaryote)
  • trypanosoma cruzi (eukaryote)
KeywordsOxidoreductase/Oxidoreductase inhibitor / Reductase / Oxidoreductase-Oxidoreductase inhibitor complex

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