+Open data
-Basic information
Entry | Database: PDB / ID: 3fx4 | ||||||
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Title | Porcine aldehyde reductase in ternary complex with inhibitor | ||||||
Components | Alcohol dehydrogenase [NADP+] | ||||||
Keywords | OXIDOREDUCTASE / TIM BARREL / ALDO-KETO REDUCTASE / TERNARY COMPLEX / Acetylation / NADP | ||||||
Function / homology | Function and homology information glucuronate reductase / glucuronolactone reductase / glucuronolactone reductase activity / methylglyoxal reductase (NADPH) (acetol producing) activity / D-glucuronate catabolic process / alcohol dehydrogenase (NADP+) / aldehyde catabolic process / cellular detoxification of aldehyde / L-glucuronate reductase activity / glycerol dehydrogenase [NADP+] activity ...glucuronate reductase / glucuronolactone reductase / glucuronolactone reductase activity / methylglyoxal reductase (NADPH) (acetol producing) activity / D-glucuronate catabolic process / alcohol dehydrogenase (NADP+) / aldehyde catabolic process / cellular detoxification of aldehyde / L-glucuronate reductase activity / glycerol dehydrogenase [NADP+] activity / D/L-glyceraldehyde reductase / L-ascorbic acid biosynthetic process / allyl-alcohol dehydrogenase / allyl-alcohol dehydrogenase activity / aldose reductase (NADPH) activity / lipid metabolic process / apical plasma membrane / cytosol Similarity search - Function | ||||||
Biological species | Sus scrofa (pig) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.99 Å | ||||||
Authors | Carbone, V. / El-Kabbani, O. | ||||||
Citation | Journal: Eur.J.Med.Chem. / Year: 2010 Title: Structure of aldehyde reductase in ternary complex with a 5-arylidene-2,4-thiazolidinedione aldose reductase inhibitor. Authors: Carbone, V. / Giglio, M. / Chung, R. / Huyton, T. / Adams, J. / Maccari, R. / Ottana, R. / Hara, A. / El-Kabbani, O. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 3fx4.cif.gz | 90.7 KB | Display | PDBx/mmCIF format |
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PDB format | pdb3fx4.ent.gz | 66.3 KB | Display | PDB format |
PDBx/mmJSON format | 3fx4.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/fx/3fx4 ftp://data.pdbj.org/pub/pdb/validation_reports/fx/3fx4 | HTTPS FTP |
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-Related structure data
Related structure data | 3cv7S 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 on special symmetry positions |
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-Components
#1: Protein | Mass: 36626.953 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Sus scrofa (pig) / Tissue: kidney / References: UniProt: P50578, alcohol dehydrogenase (NADP+) | ||||||||
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#2: Chemical | #3: Chemical | ChemComp-NAP / | #4: Chemical | ChemComp-FX4 / [( | #5: Water | ChemComp-HOH / | Sequence details | THE PUBLISHED SEQUENCE IS FROM EXPRESSED MATERIAL WHILE THE SEQUENCE FOR THIS ENTRY IS FROM ...THE PUBLISHED SEQUENCE IS FROM EXPRESSED MATERIAL WHILE THE SEQUENCE FOR THIS ENTRY IS FROM PURIFIED MATERIAL. O.EL-KABBANI,N.C.GREEN,G.LIN,M.CARSON,S.V.L.NARAYANA, K.M.MOORE,T.G.FLYNN,L.J.DELUCAS. STRUCTURES | |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.2 Å3/Da / Density % sol: 44.11 % |
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Crystal grow | Temperature: 295 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: 2M ammonium sulphate, 0.1M tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 295.0K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX1 / Wavelength: 0.773354 Å |
Detector | Type: ADSC QUANTUM 210 / Detector: CCD / Date: Dec 12, 2008 |
Radiation | Monochromator: Mirrors / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.773354 Å / Relative weight: 1 |
Reflection | Resolution: 1.99→47.57 Å / Num. obs: 23667 / % possible obs: 97.8 % / Observed criterion σ(F): 1 / Observed criterion σ(I): 2 / Redundancy: 19.7 % / Biso Wilson estimate: 18 Å2 / Net I/σ(I): 26.8 |
Reflection shell | Resolution: 1.99→2.1 Å / Redundancy: 18.3 % / Rmerge(I) obs: 0.525 / Mean I/σ(I) obs: 8.3 / Num. unique all: 3296 / % possible all: 99.7 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 3CV7 Resolution: 1.99→41.04 Å / Cor.coef. Fo:Fc: 0.94 / Cor.coef. Fo:Fc free: 0.889 / SU B: 5.797 / SU ML: 0.157 / Cross valid method: THROUGHOUT / σ(F): 1 / σ(I): 2 / ESU R: 0.216 / ESU R Free: 0.187 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. LYS A 294 IS LOCATED AT THE N-TERMINUS OF LOOP C.
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 16.394 Å2
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Refine analyze | Luzzati coordinate error obs: 0.2271 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.99→41.04 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.99→2.1 Å / Rfactor Rfree error: 0.0116 / Total num. of bins used: 20
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