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Structure paper

TitleFragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis.
Journal, issue, pagesJ. Med. Chem., Vol. 67, Page 402-419, Year 2024
Publish dateJun 15, 2023 (structure data deposition date)
AuthorsExertier, C. / Salerno, A. / Antonelli, L. / Fiorillo, A. / Ocello, R. / Seghetti, F. / Caciolla, J. / Uliassi, E. / Masetti, M. / Fiorentino, E. ...Exertier, C. / Salerno, A. / Antonelli, L. / Fiorillo, A. / Ocello, R. / Seghetti, F. / Caciolla, J. / Uliassi, E. / Masetti, M. / Fiorentino, E. / Orsini, S. / Di Muccio, T. / Ilari, A. / Bolognesi, M.L.
External linksJ. Med. Chem. / PubMed:38164929
MethodsX-ray diffraction
Resolution1.84 - 2.42 Å
Structure data

PDB-8pf3:
Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 1-(3,4-dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-8pf4:
Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-methyl-1-(3-phenylpropyl)piperazin-1-ium
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

PDB-8pf5:
Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 1-(3,4-dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium
Method: X-RAY DIFFRACTION / Resolution: 2.42 Å

Chemicals

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


ChemComp, No image

ChemComp-YJ6:
Unknown entry

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-IMD:
IMIDAZOLE

ChemComp-HOH:
WATER


ChemComp, No image

ChemComp-YIA:
Unknown entry

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


ChemComp, No image

ChemComp-YJK:
Unknown entry

Source
  • trypanosoma brucei (eukaryote)
KeywordsOXIDOREDUCTASE / oxidoreductase activity / nucleotide binding / flavoenzyme / inhibitor binding

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