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- PDB-2wow: Trypanosoma brucei trypanothione reductase with NADP and trypanot... -
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Open data
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Basic information
Entry | Database: PDB / ID: 2wow | ||||||
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Title | Trypanosoma brucei trypanothione reductase with NADP and trypanothione bound | ||||||
![]() | TRYPANOTHIONE REDUCTASE | ||||||
![]() | OXIDOREDUCTASE / DISULFIDE BOND / TRYPANOSOMIASIS / SLEEPING SICKNESS / FLAVOPROTEIN / TRYPANOTHIONE / FAD / NADP / REDUCTASE / TRYPANOSOMA / REDOX-ACTIVE CENTER | ||||||
Function / homology | ![]() trypanothione-disulfide reductase / trypanothione-disulfide reductase (NADPH) activity / glycosome / thioredoxin-disulfide reductase (NADPH) activity / ciliary plasm / cell redox homeostasis / flavin adenine dinucleotide binding / nucleoplasm / metal ion binding / cytoplasm Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Alphey, M.S. / Fairlamb, A.H. | ||||||
![]() | ![]() Title: Dihydroquinazolines as a Novel Class of Trypanosoma Brucei Trypanothione Reductase Inhibitors: Discovery, Synthesis, and Characterization of Their Binding Mode by Protein Crystallography. Authors: Patterson, S. / Alphey, M.S. / Jones, D.C. / Shanks, E.J. / Street, I.P. / Frearson, J.A. / Wyatt, P.G. / Gilbert, I.H. / Fairlamb, A.H. | ||||||
History |
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Remark 700 | THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN THE ... THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN THE SHEET RECORDS BELOW, TWO SHEETS ARE DEFINED. |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 406.2 KB | Display | ![]() |
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PDB format | ![]() | 332.3 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 2woiSC ![]() 2wovC ![]() 2wp5C ![]() 2wp6C ![]() 2wpcC ![]() 2wpeC ![]() 2wpfC C: citing same article ( S: Starting model for refinement |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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1 | ![]()
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2 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 53497.969 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() References: UniProt: Q389T8, trypanothione-disulfide reductase #2: Chemical | ChemComp-FAD / #3: Chemical | ChemComp-NDP / #4: Chemical | ChemComp-GCG / #5: Water | ChemComp-HOH / | Sequence details | GSH AT N-TERMINUS ARE RESIDUAL RESIDUES FOLLOWING CLEAVAGE OF 6HIS-TAG WITH THROMBIN | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.48 Å3/Da / Density % sol: 50.34 % / Description: NONE |
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Crystal grow | pH: 8 Details: 15MG/ML PROTEIN IN 25MM HEPES PH 7.5, 50MM NABR EQUILIBRATED AGAINST 24% MPD, 10% PEG3350, 40MM IMIDAZOLE PH 8.0 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() |
Detector | Type: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: May 15, 2009 / Details: MIRRORS |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 2.2→19.9 Å / Num. obs: 109305 / % possible obs: 95.4 % / Observed criterion σ(I): 2 / Redundancy: 3.5 % / Biso Wilson estimate: 33.8 Å2 / Rmerge(I) obs: 0.1 / Net I/σ(I): 15.6 |
Reflection shell | Resolution: 2.2→2.26 Å / Redundancy: 3.3 % / Rmerge(I) obs: 0.37 / Mean I/σ(I) obs: 3.8 / % possible all: 90.5 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 2WOI Resolution: 2.2→19.868 Å / Cor.coef. Fo:Fc: 0.955 / Cor.coef. Fo:Fc free: 0.928 / SU B: 5.447 / SU ML: 0.14 / Cross valid method: THROUGHOUT / ESU R: 0.248 / ESU R Free: 0.2 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
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Solvent computation | Ion probe radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK BULK SOLVENT | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 25.936 Å2
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Refinement step | Cycle: LAST / Resolution: 2.2→19.868 Å
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Refine LS restraints |
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