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- PDB-6hjf: Trypanosoma cruzi proline racemase in complex with inhibitor BrOxoPA -
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Open data
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Basic information
Entry | Database: PDB / ID: 6hjf | ||||||
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Title | Trypanosoma cruzi proline racemase in complex with inhibitor BrOxoPA | ||||||
![]() | Proline racemase A | ||||||
![]() | ISOMERASE / PROLINE RACEMASE / DRUG DESIGN / MICHAEL REACTION / SUICIDE SUBSTRATE | ||||||
Function / homology | ![]() proline racemase activity / proline racemase / 4-hydroxyproline epimerase activity / extracellular region / membrane / cytoplasm Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Saul, F. / Haouz, A. / Uriac, P. / Blondel, A. / Minoprio, P. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Designed mono- and di-covalent inhibitors trap modeled functional motions for Trypanosoma cruzi proline racemase in crystallography. Authors: Amaral, P.A. / Autheman, D. / de Melo, G.D. / Gouault, N. / Cupif, J.F. / Goyard, S. / Dutra, P. / Coatnoan, N. / Cosson, A. / Monet, D. / Saul, F. / Haouz, A. / Uriac, P. / Blondel, A. / Minoprio, P. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 160 KB | Display | ![]() |
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PDB format | ![]() | 124.2 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1.2 MB | Display | ![]() |
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Full document | ![]() | 1.2 MB | Display | |
Data in XML | ![]() | 32 KB | Display | |
Data in CIF | ![]() | 47.4 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 6hjeC ![]() 6hjgC ![]() 1w61S S: Starting model for refinement C: citing same article ( |
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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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Unit cell |
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Components
#1: Protein | Mass: 45796.246 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() Strain: CL Brener / Gene: PA45-A, Tc00.1047053506795.80 / Plasmid: PET28B / Production host: ![]() ![]() #2: Chemical | #3: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.23 Å3/Da / Density % sol: 44.76 % |
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Crystal grow | Temperature: 291 K / Method: vapor diffusion, sitting drop Details: 0.2M POTASSIUM PHOSPHATE DIBASIC 21% (W/V) PEG-3350, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 291K |
-Data collection
Diffraction | Mean temperature: 110 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jul 23, 2010 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9184 Å / Relative weight: 1 |
Reflection | Resolution: 1.7→42.7 Å / Num. obs: 86740 / % possible obs: 98.5 % / Redundancy: 3.8 % / Rmerge(I) obs: 0.052 / Net I/σ(I): 12 |
Reflection shell | Resolution: 1.7→1.73 Å / Redundancy: 3.5 % / Rmerge(I) obs: 0.675 / Mean I/σ(I) obs: 1.7 / % possible all: 95.8 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 1W61 Resolution: 1.7→41.39 Å / Cor.coef. Fo:Fc: 0.971 / Cor.coef. Fo:Fc free: 0.957 / SU B: 2.377 / SU ML: 0.075 / Cross valid method: THROUGHOUT / ESU R: 0.092 / ESU R Free: 0.093 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 35.37 Å2
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Refinement step | Cycle: LAST / Resolution: 1.7→41.39 Å
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Refine LS restraints |
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