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TitleExploring Trypanosoma cruzi Dihydroorotate Dehydrogenase Active Site Plasticity for the Discovery of Potent and Selective Inhibitors with Trypanocidal Activity
Journal, issue, pagesTo be Published
Publish dateOct 14, 2015 (structure data deposition date)
AuthorsRocha, J.R. / Cheleski, J. / Inaoka, D.K. / Avelar, L.A. / Ribeiro, J.F.R. / Wiggers, H.J. / Albuquerque, S. / Shiba, T. / Harada, S. / Kita, K. ...Rocha, J.R. / Cheleski, J. / Inaoka, D.K. / Avelar, L.A. / Ribeiro, J.F.R. / Wiggers, H.J. / Albuquerque, S. / Shiba, T. / Harada, S. / Kita, K. / Silva, A.B.F. / Montanari, C.A.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.41 - 1.71 Å
Structure data

PDB-5e93:
Crystal Structure of Trypanosoma cruzi Dihydroorotate Dehydrogenase in Complex with Neq0071
Method: X-RAY DIFFRACTION / Resolution: 1.41 Å

PDB-5ea9:
Crystal Structure of Trypanosoma cruzi Dihydroorotate Dehydrogenase in Complex with Neq0130
Method: X-RAY DIFFRACTION / Resolution: 1.71 Å

Chemicals

ChemComp-5LL:
5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

ChemComp-GOL:
GLYCEROL

ChemComp-FMN:
FLAVIN MONONUCLEOTIDE

ChemComp-NCO:
COBALT HEXAMMINE(III)

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-CAC:
CACODYLATE ION

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-HOH:
WATER

ChemComp-5LM:
5-[(E)-3-thiophen-2-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione

Source
  • trypanosoma cruzi strain cl brener (eukaryote)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / T. cruzi / Dihydroorotate Dehydrogenase / covalent inhibitor / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex

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