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- PDB-4prr: Human Aldose Reductase complexed with Schl7815 ((3-[3-(5-NITROFUR... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4prr | ||||||
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Title | Human Aldose Reductase complexed with Schl7815 ((3-[3-(5-NITROFURAN-2-YL)PHENYL]PROPANOIC ACID)at 1.01 A | ||||||
![]() | Aldose reductase | ||||||
![]() | Oxidoreductase/Oxidoreductase inhibitor / TIM BARREL / OXIDOREDUCTASE / Oxidoreductase-Oxidoreductase inhibitor complex | ||||||
Function / homology | ![]() glyceraldehyde oxidoreductase activity / Fructose biosynthesis / fructose biosynthetic process / L-glucuronate reductase activity / glycerol dehydrogenase (NADP+) activity / D/L-glyceraldehyde reductase / aldose reductase / C21-steroid hormone biosynthetic process / Pregnenolone biosynthesis / NADP-retinol dehydrogenase ...glyceraldehyde oxidoreductase activity / Fructose biosynthesis / fructose biosynthetic process / L-glucuronate reductase activity / glycerol dehydrogenase (NADP+) activity / D/L-glyceraldehyde reductase / aldose reductase / C21-steroid hormone biosynthetic process / Pregnenolone biosynthesis / NADP-retinol dehydrogenase / allyl-alcohol dehydrogenase / allyl-alcohol dehydrogenase activity / L-ascorbic acid biosynthetic process / metanephric collecting duct development / prostaglandin H2 endoperoxidase reductase activity / regulation of urine volume / all-trans-retinol dehydrogenase (NADP+) activity / renal water homeostasis / daunorubicin metabolic process / doxorubicin metabolic process / epithelial cell maturation / retinal dehydrogenase activity / aldose reductase (NADPH) activity / retinoid metabolic process / cellular hyperosmotic salinity response / carbohydrate metabolic process / electron transfer activity / negative regulation of apoptotic process / extracellular space / extracellular exosome / nucleoplasm / cytosol Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Rechlin, C. / Heine, A. / Klebe, G. | ||||||
![]() | ![]() Title: Keys to open the specificity pocket: Biphenylic Inhibitors of the human aldose reductase Authors: Rechlin, C. / Heine, A. / Ortmann, R. / Schlitzer, M. / Klebe, G. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 155.3 KB | Display | ![]() |
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PDB format | ![]() | 122 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 949.1 KB | Display | ![]() |
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Full document | ![]() | 950 KB | Display | |
Data in XML | ![]() | 16.5 KB | Display | |
Data in CIF | ![]() | 25.4 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 4pr4C ![]() 4prtC ![]() 4yu1C ![]() 2duxS 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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Unit cell |
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Components
#1: Protein | Mass: 35767.145 Da / Num. of mol.: 1 / Fragment: Human Aldose Reductase Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() |
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#2: Chemical | ChemComp-NAP / |
#3: Chemical | ChemComp-2W9 / |
#4: Water | ChemComp-HOH / |
Nonpolymer details | AUTHORS HAVE INDICATED THAT THE SEQUENCING |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.17 Å3/Da / Density % sol: 43.41 % |
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Crystal grow | Method: vapor diffusion, hanging drop / pH: 8 Details: di-Ammoniumhydrogen citrate pH 5.0, PEG6000= 5 % (m/V), DTT= 5.15 g/L, ADP= 0,66 g/L, protein 15 mg/ml. Soaking conditions: Tris buffer, Tris 100 mM 25 %(m/V) PEG6000 pH 8.0 saturated with ...Details: di-Ammoniumhydrogen citrate pH 5.0, PEG6000= 5 % (m/V), DTT= 5.15 g/L, ADP= 0,66 g/L, protein 15 mg/ml. Soaking conditions: Tris buffer, Tris 100 mM 25 %(m/V) PEG6000 pH 8.0 saturated with the inhibitor, VAPOR DIFFUSION, HANGING DROP |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Jul 18, 2013 / Details: Silicon, active surace 50 nm Rh-coated |
Radiation | Monochromator: Double Crystal Monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.91841 Å / Relative weight: 1 |
Reflection | Resolution: 1.01→50 Å / Num. all: 148147 / Num. obs: 148147 / % possible obs: 92.6 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 2.1 % / Biso Wilson estimate: 7.483 Å2 / Rsym value: 0.056 / Net I/σ(I): 16.85 |
Reflection shell | Resolution: 1.01→1.03 Å / Redundancy: 1.8 % / Mean I/σ(I) obs: 2.04 / Num. unique all: 7006 / Rsym value: 0.421 / % possible all: 87.2 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 2DUX Resolution: 1.01→18.776 Å / SU ML: 0.07 / Cross valid method: THROUGHOUT / σ(F): 1.37 / Phase error: 13.67 / Stereochemistry target values: Engh & Huber
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.01→18.776 Å
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Refine LS restraints |
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LS refinement shell |
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