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Yorodumi- PDB-4jn0: Crystal structure of Cytochrome C Peroxidase W191G-Gateless in co... -
+Open data
-Basic information
Entry | Database: PDB / ID: 4jn0 | ||||||
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Title | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde | ||||||
Components | Cytochrome c peroxidase | ||||||
Keywords | OXIDOREDUCTASE / Model system / bulk solvent / ordered waters / docking / ligand binding | ||||||
Function / homology | Function and homology information cytochrome-c peroxidase activity / Oxidoreductases; Acting on a peroxide as acceptor; Peroxidases / cellular response to oxidative stress / mitochondrial matrix / heme binding / membrane / metal ion binding Similarity search - Function | ||||||
Biological species | Saccharomyces cerevisiae (brewer's yeast) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.864 Å | ||||||
Authors | Barelier, S. / Fischer, M. | ||||||
Citation | Journal: To be published Title: Docking to a water-filled model binding site in Cytochrome c Peroxidase Authors: Barelier, S. / Boyce, S.E. / Fish, I. / Fischer, M. / Goodin, D.B. / Shoichet, B.K. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 4jn0.cif.gz | 84.7 KB | Display | PDBx/mmCIF format |
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PDB format | pdb4jn0.ent.gz | 62.5 KB | Display | PDB format |
PDBx/mmJSON format | 4jn0.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/jn/4jn0 ftp://data.pdbj.org/pub/pdb/validation_reports/jn/4jn0 | HTTPS FTP |
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-Related structure data
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
#1: Protein | Mass: 32928.582 Da / Num. of mol.: 1 / Fragment: RESIDUES 72-362, DELETIONS G192-A193 / Mutation: P190G, W191G Source method: isolated from a genetically manipulated source Source: (gene. exp.) Saccharomyces cerevisiae (brewer's yeast) Strain: RM11-1a / Gene: CCP1 CCP CPO YKR066C, SCRG_04081 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: B3LRE1, cytochrome-c peroxidase |
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#2: Chemical | ChemComp-HEM / |
#3: Chemical | ChemComp-1MJ / |
#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: 3.06 Å3/Da / Density % sol: 59.75 % |
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Crystal grow | Temperature: 283 K / Method: vapor diffusion, sitting drop / pH: 6 Details: Apo crystal grown in 100mM KPi, pH 6.0. Soaked into 100mM ZINC14401108 in 25% MPD (30min), vapor diffusion, sitting drop, temperature 283K, VAPOR DIFFUSION, SITTING DROP |
-Data collection
Diffraction | Mean temperature: 80 K |
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Diffraction source | Source: SYNCHROTRON / Site: ALS / Beamline: 8.3.1 / Wavelength: 1.115869 Å |
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Oct 7, 2011 |
Radiation | Monochromator: Double flat crystal, Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.115869 Å / Relative weight: 1 |
Reflection | Resolution: 1.8→50 Å / Num. obs: 34480 / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Biso Wilson estimate: 14.52 Å2 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.864→29.038 Å / Occupancy max: 1 / Occupancy min: 0.31 / FOM work R set: 0.8977 / SU ML: 0.17 / σ(F): 2 / Phase error: 16.76 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 40.633 Å2 / ksol: 0.323 e/Å3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 77.53 Å2 / Biso mean: 18.0081 Å2 / Biso min: 5.3 Å2
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Refinement step | Cycle: LAST / Resolution: 1.864→29.038 Å
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Refine LS restraints |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 12
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