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Yorodumi- PDB-6wzp: The crystal structure of 4-vinylbenzoate-bound T252A mutant CYP199A4 -
+Open data
-Basic information
Entry | Database: PDB / ID: 6wzp | ||||||
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Title | The crystal structure of 4-vinylbenzoate-bound T252A mutant CYP199A4 | ||||||
Components | Cytochrome P450 | ||||||
Keywords | OXIDOREDUCTASE / P450 / Substrate | ||||||
Function / homology | Function and homology information oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen / monooxygenase activity / iron ion binding / heme binding Similarity search - Function | ||||||
Biological species | Rhodopseudomonas palustris (phototrophic) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.65 Å | ||||||
Authors | Coleman, T. / Bruning, J.B. / Bell, S.G. | ||||||
Funding support | Australia, 1items
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Citation | Journal: Acs Catalysis / Year: 2021 Title: Understanding the Mechanistic Requirements for Efficient and Stereoselective Alkene Epoxidation by a Cytochrome P450 Enzyme Authors: Coleman, T. / Kirk, A.M. / Chao, R.R. / Podgorski, M.N. / Harbort, J.S. / Churchman, L.R. / Bruning, J.B. / Bernhardt, P.V. / Harmer, J.R. / Krenske, E.H. / De Voss, J.J. / Bell, S.G. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 6wzp.cif.gz | 113.7 KB | Display | PDBx/mmCIF format |
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PDB format | pdb6wzp.ent.gz | 81.8 KB | Display | PDB format |
PDBx/mmJSON format | 6wzp.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/wz/6wzp ftp://data.pdbj.org/pub/pdb/validation_reports/wz/6wzp | HTTPS FTP |
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-Related structure data
Related structure data | 7kcsC 4do1S C: citing same article (ref.) 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
#1: Protein | Mass: 42868.633 Da / Num. of mol.: 1 / Mutation: T252A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Rhodopseudomonas palustris (strain HaA2) (phototrophic) Strain: HaA2 / Gene: RPB_3613 / Production host: Escherichia coli (E. coli) / References: UniProt: Q2IU02 |
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#2: Chemical | ChemComp-CL / |
#3: Chemical | ChemComp-HEM / |
#4: Chemical | ChemComp-MW7 / |
#5: Water | ChemComp-HOH / |
Has ligand of interest | Y |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.06 Å3/Da / Density % sol: 40.19 % |
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Crystal grow | Temperature: 289.15 K / Method: vapor diffusion, hanging drop / pH: 5.5 Details: 0.2 M magnesium acetate, 23% w/v PEG3350, 0.1 M Bis-Tris, pH 5.5 PH range: 5.0-5.75 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N | ||||||||||||||||||||||||||||||
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Diffraction source | Source: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX1 / Wavelength: 0.9537 Å | ||||||||||||||||||||||||||||||
Detector | Type: ADSC QUANTUM 210r / Detector: CCD / Date: Mar 15, 2017 | ||||||||||||||||||||||||||||||
Radiation | Monochromator: double crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | ||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.9537 Å / Relative weight: 1 | ||||||||||||||||||||||||||||||
Reflection | Resolution: 1.65→39.21 Å / Num. obs: 41516 / % possible obs: 99 % / Redundancy: 6.2 % / Biso Wilson estimate: 8.95 Å2 / CC1/2: 0.978 / Rmerge(I) obs: 0.188 / Rpim(I) all: 0.081 / Rrim(I) all: 0.205 / Net I/σ(I): 7.5 / Num. measured all: 256584 / Scaling rejects: 226 | ||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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-Phasing
Phasing | Method: molecular replacement | |||||||||
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Phasing MR | Model details: Phaser MODE: MR_AUTO
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB entry 4DO1 Resolution: 1.65→33.331 Å / SU ML: 0.22 / Cross valid method: THROUGHOUT / σ(F): 1.36 / Phase error: 24.11 / 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 34.89 Å2 / Biso mean: 11.6813 Å2 / Biso min: 2.65 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 1.65→33.331 Å
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Refine LS restraints |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0
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