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Structure paper

TitleStructural Insights into the Development of Cycloguanil Derivatives asTrypanosoma bruceiPteridine-Reductase-1 Inhibitors.
Journal, issue, pagesAcs Infect Dis., Vol. 5, Page 1105-1114, Year 2019
Publish dateSep 14, 2018 (structure data deposition date)
AuthorsLandi, G. / Linciano, P. / Borsari, C. / Bertolacini, C.P. / Moraes, C.B. / Cordeiro-da-Silva, A. / Gul, S. / Witt, G. / Kuzikov, M. / Costi, M.P. ...Landi, G. / Linciano, P. / Borsari, C. / Bertolacini, C.P. / Moraes, C.B. / Cordeiro-da-Silva, A. / Gul, S. / Witt, G. / Kuzikov, M. / Costi, M.P. / Pozzi, C. / Mangani, S.
External linksAcs Infect Dis. / PubMed:31012301
MethodsX-ray diffraction
Resolution1.5 - 1.92 Å
Structure data

PDB-6hnc:
Trypanosoma brucei PTR1 in complex with cycloguanil
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-6hnr:
Trypanosoma brucei PTR1 in complex with the triazine inhibitor 1 (F217)
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-6how:
Trypanosoma brucei PTR1 in complex with the triazine inhibitor 2a (F219).
Method: X-RAY DIFFRACTION / Resolution: 1.92 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-1CY:
1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine / inhibitor, antagonist*YM

ChemComp-ACT:
ACETATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-HOH:
WATER

ChemComp-GFE:
1-(3,4-dichlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine

ChemComp-GJQ:
(2~{R})-1-(3,4-dichlorophenyl)-2-(4-nitrophenyl)-2~{H}-1,3,5-triazine-4,6-diamine

Source
  • trypanosoma brucei brucei (eukaryote)
KeywordsOXIDOREDUCTASE / Trypanosoma brucei / pteridine reductase / PTR1 / TbPTR1 / cycloguanil / triazine inhibitors

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