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- PDB-8hgc: Crystal structure of the CYP199A4 mutant F182T in complex with 4-... -
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Open data
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Basic information
Entry | Database: PDB / ID: 8hgc | ||||||
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Title | Crystal structure of the CYP199A4 mutant F182T in complex with 4-methoxybenzoic acid | ||||||
![]() | Cytochrome P450![]() | ||||||
![]() | ![]() ![]() | ||||||
Function / homology | ![]() oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen / ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Jiang, Y. / Cong, Z. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Enabling Peroxygenase Activity in Cytochrome P450 Monooxygenases by Engineering Hydrogen Peroxide Tunnels. Authors: Zhao, P. / Kong, F. / Jiang, Y. / Qin, X. / Tian, X. / Cong, Z. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 105.1 KB | Display | ![]() |
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PDB format | ![]() | 75 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 8hgtC ![]() 6pqdS S: Starting model for refinement C: citing same article ( |
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Similar structure data | Similarity search - Function & homology ![]() |
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Links
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Assembly
Deposited unit | ![]()
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1 |
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Unit cell |
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Components
-Protein , 1 types, 1 molecules A
#1: Protein | ![]() Mass: 45800.750 Da / Num. of mol.: 1 / Mutation: F182T Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() Strain: HaA2 / Gene: RPB_3613 / Production host: ![]() ![]() ![]() |
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-Non-polymers , 5 types, 435 molecules ![](data/chem/img/HEM.gif)
![](data/chem/img/ANN.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/ACT.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/ANN.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/ACT.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | ChemComp-HEM / ![]() | ||
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#3: Chemical | ChemComp-ANN / ![]() | ||
#4: Chemical | ChemComp-GOL / ![]() | ||
#5: Chemical | ![]() #6: Water | ChemComp-HOH / | ![]() |
-Details
Has ligand of interest | Y |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 1.98 Å3/Da / Density % sol: 37.79 % |
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Crystal grow![]() | Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 5.5 / Details: 0.2 M MgAc, 0.1 M Bis-tris 5.5, 27% PEG3350 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Aug 21, 2022 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 1.72→44.28 Å / Num. obs: 34700 / % possible obs: 90.6 % / Redundancy: 3.4 % / CC1/2: 0.998 / Rmerge(I) obs: 0.066 / Rpim(I) all: 0.042 / Rrim(I) all: 0.078 / Χ2: 0.45 / Net I/σ(I): 9.3 / Num. measured all: 116855 |
Reflection shell | Resolution: 1.72→1.81 Å / % possible obs: 99.3 % / Redundancy: 3.4 % / Rmerge(I) obs: 0.496 / Num. measured all: 18867 / Num. unique obs: 5507 / CC1/2: 0.82 / Rpim(I) all: 0.314 / Rrim(I) all: 0.589 / Χ2: 0.43 / Net I/σ(I) obs: 2.4 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: 6PQD Resolution: 1.72→44.28 Å / SU ML: 0.16 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 18.4 / 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.72→44.28 Å
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Refine LS restraints |
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LS refinement shell |
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