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Yorodumi- PDB-4foi: Crystal Structure of recombinant human Hexokinase type I mutant D... -
+Open data
-Basic information
Entry | Database: PDB / ID: 4foi | ||||||
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Title | Crystal Structure of recombinant human Hexokinase type I mutant D413N with Glucose 1,6-bisphosphate | ||||||
Components | Hexokinase-1 | ||||||
Keywords | TRANSFERASE / HEXOKINASE / GLUCOSE 1 / 6-BISPHOSPHATE | ||||||
Function / homology | Function and homology information Defective HK1 causes hexokinase deficiency (HK deficiency) / glucosamine kinase activity / hexokinase activity / mannokinase activity / maintenance of protein location in mitochondrion / positive regulation of cytokine production involved in immune response / establishment of protein localization to mitochondrion / hexokinase / fructokinase activity / carbohydrate phosphorylation ...Defective HK1 causes hexokinase deficiency (HK deficiency) / glucosamine kinase activity / hexokinase activity / mannokinase activity / maintenance of protein location in mitochondrion / positive regulation of cytokine production involved in immune response / establishment of protein localization to mitochondrion / hexokinase / fructokinase activity / carbohydrate phosphorylation / glucokinase activity / mannose metabolic process / glucose 6-phosphate metabolic process / peptidoglycan binding / glucose binding / fructose 6-phosphate metabolic process / canonical glycolysis / Glycolysis / intracellular glucose homeostasis / positive regulation of interleukin-1 beta production / glycolytic process / glucose metabolic process / mitochondrial outer membrane / inflammatory response / membrane raft / innate immune response / mitochondrion / ATP binding / cytosol Similarity search - Function | ||||||
Biological species | Homo sapiens (human) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.4 Å | ||||||
Authors | Shen, L. / Honzatko, R.B. | ||||||
Citation | Journal: To be Published Title: DETERMINATION of SITE AFFINITY CONSTANTS FOR PRODUCT INHIBITION OF WILD-TYPE AND MUTANT FORMS OF RECOMBINANT HUMAN HEXOKINASE TYPE I Authors: Shen, L. / Gao, Y. / Honzatko, R.B. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 4foi.cif.gz | 362.4 KB | Display | PDBx/mmCIF format |
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PDB format | pdb4foi.ent.gz | 291.9 KB | Display | PDB format |
PDBx/mmJSON format | 4foi.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/fo/4foi ftp://data.pdbj.org/pub/pdb/validation_reports/fo/4foi | HTTPS FTP |
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-Related structure data
Related structure data | |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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2 |
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3 |
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Unit cell |
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Noncrystallographic symmetry (NCS) | NCS domain:
NCS domain segments:
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-Components
-Protein , 1 types, 2 molecules AB
#1: Protein | Mass: 102624.055 Da / Num. of mol.: 2 / Mutation: D413N Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: HK1 / Plasmid: pET24 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P19367, hexokinase |
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-Sugars , 2 types, 8 molecules
#2: Sugar | ChemComp-BGC / #3: Sugar | ChemComp-G16 / |
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-Non-polymers , 3 types, 279 molecules
#4: Chemical | ChemComp-NA / #5: Chemical | #6: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.92 Å3/Da / Density % sol: 57.87 % |
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Crystal grow | Temperature: 277 K / Method: hanging drop / pH: 6 Details: PEG 4000, PEG 8000, sodium acetate, sodium citrate, pH 6.0, hanging drop, temperature 277K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: APS / Beamline: 19-ID |
Detector | Type: ADSC QUANTUM 315 / Detector: CCD |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Relative weight: 1 |
Reflection | Resolution: 2.4→35.41 Å / Num. obs: 86070 / % possible obs: 98.52 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 |
Reflection shell | Resolution: 2.401→2.463 Å / % possible all: 95.11 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.4→35.41 Å / Cor.coef. Fo:Fc: 0.932 / Cor.coef. Fo:Fc free: 0.914 / Occupancy max: 1 / Occupancy min: 1 / SU B: 10.155 / SU ML: 0.227 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.436 / ESU R Free: 0.275 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 119.6 Å2 / Biso mean: 53.5538 Å2 / Biso min: 15.98 Å2
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Refinement step | Cycle: LAST / Resolution: 2.4→35.41 Å
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Refine LS restraints |
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Refine LS restraints NCS | Dom-ID: 1 / Auth asym-ID: A / Ens-ID: 1 / Number: 7112 / Refine-ID: X-RAY DIFFRACTION
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LS refinement shell | Resolution: 2.401→2.463 Å / Total num. of bins used: 20
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