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Yorodumi- PDB-3e9k: Crystal structure of Homo sapiens kynureninase-3-hydroxyhippuric ... -
+Open data
-Basic information
Entry | Database: PDB / ID: 3e9k | ||||||
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Title | Crystal structure of Homo sapiens kynureninase-3-hydroxyhippuric acid inhibitor complex | ||||||
Components | Kynureninase | ||||||
Keywords | HYDROLASE / kynureninase / kynurenine-L-hydrolase / kynurenine hydrolase / pyridoxal-5'-phosphate / inhibitor complex / 3-hydroxy hippurate / 3-hydroxyhippuric acid / PLP / Pyridine nucleotide biosynthesis / Pyridoxal phosphate | ||||||
Function / homology | Function and homology information 3-hydroxykynureninase activity / kynureninase / kynureninase activity / response to vitamin B6 / L-kynurenine catabolic process / quinolinate biosynthetic process / anthranilate metabolic process / tryptophan catabolic process to kynurenine / 'de novo' NAD biosynthetic process from tryptophan / Tryptophan catabolism ...3-hydroxykynureninase activity / kynureninase / kynureninase activity / response to vitamin B6 / L-kynurenine catabolic process / quinolinate biosynthetic process / anthranilate metabolic process / tryptophan catabolic process to kynurenine / 'de novo' NAD biosynthetic process from tryptophan / Tryptophan catabolism / tryptophan catabolic process / NAD biosynthetic process / response to type II interferon / pyridoxal phosphate binding / protein homodimerization activity / mitochondrion / nucleoplasm / cytosol / cytoplasm Similarity search - Function | ||||||
Biological species | Homo sapiens (human) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.7 Å | ||||||
Authors | Lima, S. / Kumar, S. / Gawandi, V. / Momany, C. / Phillips, R.S. | ||||||
Citation | Journal: J.Med.Chem. / Year: 2009 Title: Crystal structure of the Homo sapiens kynureninase-3-hydroxyhippuric acid inhibitor complex: insights into the molecular basis of kynureninase substrate specificity. Authors: Lima, S. / Kumar, S. / Gawandi, V. / Momany, C. / Phillips, R.S. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 3e9k.cif.gz | 119.9 KB | Display | PDBx/mmCIF format |
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PDB format | pdb3e9k.ent.gz | 89.9 KB | Display | PDB format |
PDBx/mmJSON format | 3e9k.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/e9/3e9k ftp://data.pdbj.org/pub/pdb/validation_reports/e9/3e9k | HTTPS FTP |
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-Related structure data
Related structure data | 2hzpS 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: 52440.465 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: KYNU / Plasmid: pCRT7Kyn / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q16719, kynureninase |
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#2: Chemical | ChemComp-PLP / |
#3: Chemical | ChemComp-3XH / |
#4: 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: 2.44 Å3/Da / Density % sol: 49.63 % |
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Crystal grow | Temperature: 298 K / Method: microbatch under oil / pH: 5.12 Details: HKynase solution (9 mg/mL in 50 mM HEPES pH 5.1, and 0.1 mM PLP) mixed (1:1 ratio) with a crystallization solution containing 0.05 M MgCl2, 0.1 M Tris-HCl pH 8.0, 25% PEG 3000, 350 mM HHA, ...Details: HKynase solution (9 mg/mL in 50 mM HEPES pH 5.1, and 0.1 mM PLP) mixed (1:1 ratio) with a crystallization solution containing 0.05 M MgCl2, 0.1 M Tris-HCl pH 8.0, 25% PEG 3000, 350 mM HHA, pH 5.12, MICROBATCH UNDER OIL, temperature 298K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 1.007 Å |
Detector | Type: ADSC QUANTUM 315 / Detector: CCD / Date: Feb 17, 2007 Details: Rosenbaum-Rock vertical focusing mirror, with Pt, glass, Pd lanes |
Radiation | Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.007 Å / Relative weight: 1 |
Reflection | Resolution: 1.7→89.09 Å / Num. all: 51906 / Num. obs: 51906 / % possible obs: 98.55 % / Biso Wilson estimate: 16.68 Å2 / Rsym value: 0.052 |
Reflection shell | Resolution: 1.7→1.744 Å / Rsym value: 0.039 / % possible all: 86.66 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB entry 2HZP Resolution: 1.7→89.09 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.956 / SU B: 3.257 / SU ML: 0.059 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.093 / ESU R Free: 0.095 / Stereochemistry target values: MAXIMUM LIKELIHOOD / 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 / Solvent model: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 16.686 Å2
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Refinement step | Cycle: LAST / Resolution: 1.7→89.09 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.7→1.744 Å / Total num. of bins used: 20
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Refinement TLS params. | Method: refined / Origin x: 9.8598 Å / Origin y: 0.2047 Å / Origin z: 15.6972 Å
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Refinement TLS group |
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