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Yorodumi- PDB-3u2c: Aldose reductase in complex with NSAID-type inhibitor at 1.0 A re... -
+Open data
-Basic information
Entry | Database: PDB / ID: 3u2c | ||||||
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Title | Aldose reductase in complex with NSAID-type inhibitor at 1.0 A resolution | ||||||
Components | Aldose reductase | ||||||
Keywords | OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / TIM barrel / OXIDOREDUCTASE / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex | ||||||
Function / homology | Function and homology information 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 / L-ascorbic acid biosynthetic process / allyl-alcohol dehydrogenase / allyl-alcohol dehydrogenase activity / metanephric collecting duct development / prostaglandin H2 endoperoxidase reductase activity / regulation of urine volume / all-trans-retinol dehydrogenase (NADP+) activity / renal water homeostasis / epithelial cell maturation / daunorubicin metabolic process / doxorubicin metabolic process / retinal dehydrogenase activity / aldose reductase (NADPH) activity / retinoid metabolic process / cellular hyperosmotic salinity response / electron transfer activity / carbohydrate metabolic process / negative regulation of apoptotic process / extracellular space / extracellular exosome / nucleoplasm / cytosol Similarity search - Function | ||||||
Biological species | Homo sapiens (human) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1 Å | ||||||
Authors | Steuber, H. | ||||||
Citation | Journal: Chemmedchem / Year: 2011 Title: An old NSAID revisited: crystal structure of aldose reductase in complex with sulindac at 1.0 A supports a novel mechanism for its anticancer and antiproliferative effects. Authors: Steuber, H. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 3u2c.cif.gz | 163.1 KB | Display | PDBx/mmCIF format |
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PDB format | pdb3u2c.ent.gz | 125.1 KB | Display | PDB format |
PDBx/mmJSON format | 3u2c.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/u2/3u2c ftp://data.pdbj.org/pub/pdb/validation_reports/u2/3u2c | HTTPS FTP |
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-Related structure data
Related structure data | 1el3S S: Starting model for refinement |
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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: 35898.340 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: AKR1B1, aldose reductase, ALDR1 / Plasmid: pET15b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 Gold / References: UniProt: P15121, aldose reductase |
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-Non-polymers , 7 types, 317 molecules
#2: Chemical | ChemComp-NAP / | ||||||||||
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#3: Chemical | #4: Chemical | #5: Chemical | ChemComp-CIT / | #6: Chemical | ChemComp-SUZ / [( | #7: Chemical | ChemComp-PG4 / | #8: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.18 Å3/Da / Density % sol: 43.49 % |
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Crystal grow | Temperature: 278 K / Method: vapor diffusion / pH: 5 Details: ammonium citrate, PEG4000, pH 5, VAPOR DIFFUSION, temperature 278K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 0.88561 Å |
Detector | Type: PSI PILATUS 6M / Detector: PIXEL / Date: Jun 11, 2010 |
Radiation | Monochromator: Ni Filter / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.88561 Å / Relative weight: 1 |
Reflection | Resolution: 1→20.7 Å / Num. all: 155837 / Num. obs: 155837 / % possible obs: 100 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 4.6 % / Rmerge(I) obs: 0.05 / Rsym value: 0.05 / Net I/σ(I): 17.72 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 1EL3 Resolution: 1→15 Å / Num. parameters: 27544 / Num. restraintsaints: 32479 / Cross valid method: FREE R / σ(F): 0 / Stereochemistry target values: ENGH AND HUBER
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Refine analyze | Num. disordered residues: 14 / Occupancy sum hydrogen: 2525.1 / Occupancy sum non hydrogen: 2979.24 | |||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1→15 Å
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Refine LS restraints |
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