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Structure paper

TitleExpanding the molecular landscape of fragments binding to trypanothione reductase, a legitimate target for drug design against human African trypanosomiasis
Journal, issue, pagesFront Chem Biol, Vol. Volume 4 - 2025, Year 2025
Publish dateFeb 18, 2025 (structure data deposition date)
AuthorsExertier, C. / Antonelli, L. / Brufani, V. / Colotti, G. / Ilari, A. / Fiorillo, A.
External linksFront Chem Biol / Search PubMed
MethodsX-ray diffraction
Resolution1.62 - 2.11 Å
Structure data

PDB-9ife:
PANDDA analysis - Crystal structure of Trypanosoma brucei trypanothione reductase in complex with Z943693514
Method: X-RAY DIFFRACTION / Resolution: 1.68 Å

PDB-9iff:
PANDDA analysis - Crystal structure of Trypanosoma brucei trypanothione reductase in complex with Z2856434836
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-9ifg:
PANDDA analysis - Crystal structure of Trypanosoma brucei trypanothione reductase in complex with Z2204875953
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

PDB-9ifh:
PANDDA analysis - Crystal structure of Trypanosoma brucei trypanothione reductase in complex with Z2856434890
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-9ifi:
PANDDA analysis - Crystal structure of Trypanosoma brucei trypanothione reductase in complex with Z32399802
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

PDB-9ifj:
PANDDA analysis - Crystal structure of Trypanosoma brucei trypanothione reductase in complex with Z2017861827
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

PDB-9ifl:
PANDDA analysis - Crystal structure of Trypanosoma brucei trypanothione reductase in complex with Z319545618
Method: X-RAY DIFFRACTION / Resolution: 1.71 Å

PDB-9ifn:
PANDDA analysis - Crystal structure of Trypanosoma brucei trypanothione reductase in complex with Z436190540
Method: X-RAY DIFFRACTION / Resolution: 2.11 Å

Chemicals

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

ChemComp-IMD:
IMIDAZOLE

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

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

ChemComp-BR:
BROMIDE ION

ChemComp-NA:
Unknown entry

ChemComp-GT4:
~{N}-(4-hydroxyphenyl)-2-methoxy-ethanamide

ChemComp-HOH:
WATER

ChemComp-LPZ:
2-(4-methylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone

ChemComp-Q7L:
(3P)-3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazole

ChemComp-NZD:
4-methyl-N-phenylpiperazine-1-carboxamide

PDB-1i3u:
THREE-DIMENSIONAL STRUCTURE OF A LLAMA VHH DOMAIN COMPLEXED WITH THE DYE RR1

PDB-1be9:
THE THIRD PDZ DOMAIN FROM THE SYNAPTIC PROTEIN PSD-95 IN COMPLEX WITH A C-TERMINAL PEPTIDE DERIVED FROM CRIPT.

ChemComp-RXS:
3-[(2-methyl-1H-imidazol-1-yl)methyl]benzonitrile

PDB-1i3v:
THREE-DIMENSIONAL STRUCTURE OF A LAMA VHH DOMAIN UNLIGANDED

Source
  • trypanosoma brucei (eukaryote)
KeywordsOXIDOREDUCTASE / trypanothione reductase

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