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Open data
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Basic information
Entry | Database: PDB / ID: 1ah3 | ||||||
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Title | ALDOSE REDUCTASE COMPLEXED WITH TOLRESTAT INHIBITOR | ||||||
![]() | ALDOSE REDUCTASE | ||||||
![]() | OXIDOREDUCTASE / ALDOSE REDUCTASE / INHIBITION / DIABETES | ||||||
Function / homology | ![]() glycerol dehydrogenase (NADP+) activity / D/L-glyceraldehyde reductase / aldose reductase / NADP-retinol dehydrogenase / allyl-alcohol dehydrogenase / allyl-alcohol dehydrogenase activity / prostaglandin H2 endoperoxidase reductase activity / all-trans-retinol dehydrogenase (NADP+) activity / retinal dehydrogenase activity / aldose reductase (NADPH) activity ...glycerol dehydrogenase (NADP+) activity / D/L-glyceraldehyde reductase / aldose reductase / NADP-retinol dehydrogenase / allyl-alcohol dehydrogenase / allyl-alcohol dehydrogenase activity / prostaglandin H2 endoperoxidase reductase activity / all-trans-retinol dehydrogenase (NADP+) activity / retinal dehydrogenase activity / aldose reductase (NADPH) activity / retinoid metabolic process / cytosol Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Moras, D. / Podjarny, A. | ||||||
![]() | ![]() Title: A 'specificity' pocket inferred from the crystal structures of the complexes of aldose reductase with the pharmaceutically important inhibitors tolrestat and sorbinil. Authors: Urzhumtsev, A. / Tete-Favier, F. / Mitschler, A. / Barbanton, J. / Barth, P. / Urzhumtseva, L. / Biellmann, J.F. / Podjarny, A. / Moras, D. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 93 KB | Display | ![]() |
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PDB format | ![]() | 70.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1003.9 KB | Display | ![]() |
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Full document | ![]() | 1007.9 KB | Display | |
Data in XML | ![]() | 16.7 KB | Display | |
Data in CIF | ![]() | 22.8 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 1ah0C ![]() 1ah4SC 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: 35824.035 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) ![]() ![]() |
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#2: Chemical | ChemComp-NAP / |
#3: Chemical | ChemComp-TOL / |
#4: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.6 Å3/Da / Density % sol: 51 % | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Crystal grow | pH: 6.2 Details: 6 MG/ML AR, 2.5% PEG 6000,25 MM MESPH 6.2 (DROP),20% PEG 6000,25 MM MESPH 6.2 (RESERVOIR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Crystal | *PLUS | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Crystal grow | *PLUS Method: vapor diffusion, hanging drop | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 273 K |
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Diffraction source | Source: ![]() ![]() |
Detector | Type: MARRESEARCH / Detector: IMAGE PLATE / Date: Jul 1, 1994 |
Radiation | Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.91 Å / Relative weight: 1 |
Reflection | Resolution: 2.3→15 Å / Num. obs: 15449 / % possible obs: 92 % / Observed criterion σ(I): 3 / Redundancy: 5 % / Rsym value: 0.045 / Net I/σ(I): 42.5 |
Reflection shell | Resolution: 2.3→2.4 Å / Redundancy: 2.1 % / Mean I/σ(I) obs: 8.7 / Rsym value: 0.169 / % possible all: 66 |
Reflection | *PLUS Rmerge(I) obs: 0.045 |
Reflection shell | *PLUS % possible obs: 66 % |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 1AH4 Resolution: 2.3→6 Å / Data cutoff high absF: 10000000 / Data cutoff low absF: 0.001 / Isotropic thermal model: RESTRAINED / Cross valid method: A POSTERIORI / σ(F): 2 / Details: 2879.PAR , 2879.TOP
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Displacement parameters | Biso mean: 36.2 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.3→6 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.3→2.4 Å / Total num. of bins used: 8
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Xplor file |
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Software | *PLUS Name: ![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement | *PLUS Rfactor Rfree: 0.29 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS
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