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Yorodumi- PDB-6rtj: Thioredoxin glutathione reductase from Schistosoma mansoni in com... -
+Open data
-Basic information
Entry | Database: PDB / ID: 6rtj | ||||||
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Title | Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 1-[(dimethylamino)methyl]-2-naphthol at 1 hour of soaking | ||||||
Components | Thioredoxin glutathione reductase | ||||||
Keywords | FLAVOPROTEIN / Fragment / secondary site / Schistosomiasis / FAD/NAD linked reductase / time-resolved structural studies | ||||||
Function / homology | Function and homology information thioredoxin-disulfide reductase / glutathione-disulfide reductase (NADPH) activity / thioredoxin-disulfide reductase (NADPH) activity / protein-disulfide reductase activity / glutathione metabolic process / cell redox homeostasis / flavin adenine dinucleotide binding / cellular response to oxidative stress / electron transfer activity / mitochondrion ...thioredoxin-disulfide reductase / glutathione-disulfide reductase (NADPH) activity / thioredoxin-disulfide reductase (NADPH) activity / protein-disulfide reductase activity / glutathione metabolic process / cell redox homeostasis / flavin adenine dinucleotide binding / cellular response to oxidative stress / electron transfer activity / mitochondrion / metal ion binding / cytosol Similarity search - Function | ||||||
Biological species | Schistosoma mansoni (invertebrata) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2 Å | ||||||
Authors | Angelucci, F. / Silvestri, I. / Fata, F. / Williams, D.L. | ||||||
Funding support | United States, 1items
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Citation | Journal: Free Radic Biol Med / Year: 2020 Title: Ectopic suicide inhibition of thioredoxin glutathione reductase. Authors: Silvestri, I. / Lyu, H. / Fata, F. / Banta, P.R. / Mattei, B. / Ippoliti, R. / Bellelli, A. / Pitari, G. / Ardini, M. / Petukhova, V. / Thatcher, G.R.J. / Petukhov, P.A. / Williams, D.L. / Angelucci, F. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 6rtj.cif.gz | 239.9 KB | Display | PDBx/mmCIF format |
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PDB format | pdb6rtj.ent.gz | 189.8 KB | Display | PDB format |
PDBx/mmJSON format | 6rtj.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 6rtj_validation.pdf.gz | 815.1 KB | Display | wwPDB validaton report |
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Full document | 6rtj_full_validation.pdf.gz | 823.3 KB | Display | |
Data in XML | 6rtj_validation.xml.gz | 26.8 KB | Display | |
Data in CIF | 6rtj_validation.cif.gz | 39.3 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/rt/6rtj ftp://data.pdbj.org/pub/pdb/validation_reports/rt/6rtj | HTTPS FTP |
-Related structure data
Related structure data | 6rtmC 6rtoC 2v6oS S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
-Protein , 1 types, 1 molecules A
#1: Protein | Mass: 65108.043 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Schistosoma mansoni (invertebrata) / Gene: Smp_048430 / Production host: Escherichia coli (E. coli) References: UniProt: G4V8J4, UniProt: A0A3Q0KFL1*PLUS, thioredoxin-disulfide reductase |
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-Non-polymers , 6 types, 343 molecules
#2: Chemical | ChemComp-FAD / |
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#3: Chemical | ChemComp-PG4 / |
#4: Chemical | ChemComp-FXH / |
#5: Chemical | ChemComp-PGE / |
#6: Chemical | ChemComp-CA / |
#7: Water | ChemComp-HOH / |
-Details
Has protein modification | Y |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 3.02 Å3/Da / Density % sol: 59.24 % |
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Crystal grow | Temperature: 296 K / Method: vapor diffusion, sitting drop / Details: 20% PEG3350, BISTRIS 0.1M pH 7.0, 0.2M KI, 5mM DTT |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: ELETTRA / Beamline: 5.2R / Wavelength: 1 Å |
Detector | Type: DECTRIS PILATUS 2M / Detector: PIXEL / Date: Jun 8, 2018 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 2→39.79 Å / Num. obs: 51649 / % possible obs: 98.9 % / Redundancy: 3.8 % / Rmerge(I) obs: 0.056 / Net I/σ(I): 13.9 |
Reflection shell | Resolution: 2→2.05 Å / Rmerge(I) obs: 0.639 / Num. unique obs: 3788 |
-Processing
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 2v6o Resolution: 2→39.79 Å / SU ML: 0.24 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 23.2
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2→39.79 Å
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Refine LS restraints |
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LS refinement shell |
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