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Structure paper

TitleFragment-Based Discovery of a Regulatory Site in Thioredoxin Glutathione Reductase Acting as "Doorstop" for NADPH Entry.
Journal, issue, pagesACS Chem. Biol., Vol. 13, Page 2190-2202, Year 2018
Publish dateFeb 2, 2018 (structure data deposition date)
AuthorsSilvestri, I. / Lyu, H. / Fata, F. / Boumis, G. / Miele, A.E. / Ardini, M. / Ippoliti, R. / Bellelli, A. / Jadhav, A. / Lea, W.A. ...Silvestri, I. / Lyu, H. / Fata, F. / Boumis, G. / Miele, A.E. / Ardini, M. / Ippoliti, R. / Bellelli, A. / Jadhav, A. / Lea, W.A. / Simeonov, A. / Cheng, Q. / Arner, E.S.J. / Thatcher, G.R.J. / Petukhov, P.A. / Williams, D.L. / Angelucci, F.
External linksACS Chem. Biol. / PubMed:29800515
MethodsX-ray diffraction
Resolution1.8 - 2.501 Å
Structure data

PDB-6fmu:
Thioredoxin glutathione reductase from Schistosome mansoni in complex with 2-[4-(4-amino-butyl)-piperazin-1-yl]-ethanol
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-6fmz:
Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 1,4-Bis(2-hydroxyethyl)piperazine
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-6fp4:
Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 1,8-Naphthyridine-2-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 2.501 Å

PDB-6ftc:
Thioredoxin glutathione reductase from Schistosoma mansoni in complex with HEPES
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

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

ChemComp-DVK:
2-[4-(4-azanylbutyl)piperazin-1-yl]ethanol

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-HOH:
WATER

ChemComp-DVQ:
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol

ChemComp-E1T:
1,8-naphthyridine-2-carboxylic acid

ChemComp-NA:
Unknown entry

ChemComp-250:
(2R)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid

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

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

Source
  • schistosoma mansoni (invertebrata)
KeywordsFLAVOPROTEIN / Fragment / Allosteric pocket / Schistosomiasis / FAD/NAD linked reductase

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