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- PDB-1diq: CRYSTAL STRUCTURE OF P-CRESOL METHYLHYDROXYLASE WITH SUBSTRATE BOUND -
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Open data
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Basic information
Entry | Database: PDB / ID: 1diq | |||||||||
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Title | CRYSTAL STRUCTURE OF P-CRESOL METHYLHYDROXYLASE WITH SUBSTRATE BOUND | |||||||||
![]() | (P-CRESOL METHYLHYDROXYLASE) x 2 | |||||||||
![]() | OXIDOREDUCTASE / FLAVOCYTOCHROME / ELECTRON-TRANSFER / FAD / HEME / P-CRESOL | |||||||||
Function / homology | ![]() 4-methylphenol dehydrogenase (hydroxylating) / 4-cresol dehydrogenase (hydroxylating) activity / D-lactate dehydrogenase (cytochrome) activity / lactate catabolic process / D-lactate dehydrogenase activity / FAD binding / electron transfer activity / heme binding / metal ion binding Similarity search - Function | |||||||||
Biological species | ![]() | |||||||||
Method | ![]() | |||||||||
![]() | Cunane, L.M. / Chen, Z.W. / Shamala, N. / Mathews, F.S. / Cronin, C.S. / McIntire, W.S. | |||||||||
![]() | ![]() Title: Structures of the flavocytochrome p-cresol methylhydroxylase and its enzyme-substrate complex: gated substrate entry and proton relays support the proposed catalytic mechanism. Authors: Cunane, L.M. / Chen, Z.W. / Shamala, N. / Mathews, F.S. / Cronin, C.N. / McIntire, W.S. #1: ![]() Title: Three-dimensional Structure of p-Cresol Methylhydroxylase (Flavocytochrome c) from Pseudomonas putida at 3.0 A Resolution Authors: Mathews, F.S. / Chen, Z.W. / Bellamy, H. / McIntire, W.S. | |||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 246.6 KB | Display | ![]() |
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PDB format | ![]() | 205.7 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1.6 MB | Display | ![]() |
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Full document | ![]() | 1.7 MB | Display | |
Data in XML | ![]() | 47.8 KB | Display | |
Data in CIF | ![]() | 66 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
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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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Details | Asymmetric unit contains flavoprotein dimer related by molecular 2-fold axis. Two cytochrome subunits located on periphery of flavoprotein dimer. |
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Components
-Protein , 2 types, 4 molecules ABCD
#1: Protein | Mass: 58005.965 Da / Num. of mol.: 2 / Fragment: FLAVOPROTEIN SUBUNIT / Source method: isolated from a natural source / Source: (natural) ![]() #2: Protein | Mass: 8611.642 Da / Num. of mol.: 2 / Fragment: CYTOCHROME SUBUNIT / Source method: isolated from a natural source / Source: (natural) ![]() |
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-Non-polymers , 5 types, 350 molecules ![](data/chem/img/CL.gif)
![](data/chem/img/FAD.gif)
![](data/chem/img/PCR.gif)
![](data/chem/img/HEC.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/FAD.gif)
![](data/chem/img/PCR.gif)
![](data/chem/img/HEC.gif)
![](data/chem/img/HOH.gif)
#3: Chemical | #4: Chemical | #5: Chemical | #6: Chemical | #7: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.53 Å3/Da / Density % sol: 51.43 % | ||||||||||||||||||||||||||||||
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Crystal grow | Temperature: 298 K / Method: liquid diffusion / pH: 7 Details: PEG 8000, Na/K phosphate, NaCl, Crystals soaked with substrate p-cresol , pH 7.0, LIQUID DIFFUSION, temperature 298K | ||||||||||||||||||||||||||||||
Crystal | *PLUS Density % sol: 58 % | ||||||||||||||||||||||||||||||
Crystal grow | *PLUS Method: vapor diffusion, hanging drop / Details: or interface diffusion | ||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 298 K |
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Diffraction source | Source: ![]() |
Detector | Type: SDMS / Detector: AREA DETECTOR / Date: Mar 17, 1990 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 2.75→25 Å / Num. all: 35945 / Num. obs: 28932 / % possible obs: 80.5 % / Observed criterion σ(I): 2 / Redundancy: 5.5 % / Biso Wilson estimate: 47.4 Å2 / Rmerge(I) obs: 0.041 / Net I/σ(I): 16.5 |
Reflection shell | Resolution: 2.75→2.95 Å / Redundancy: 2.4 % / Rmerge(I) obs: 0.106 / % possible all: 65.5 |
Reflection shell | *PLUS % possible obs: 65.5 % |
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Processing
Software |
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Refinement | Resolution: 2.75→25 Å / σ(F): 0 / Stereochemistry target values: Engh & Huber
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Refinement step | Cycle: LAST / Resolution: 2.75→25 Å
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Refine LS restraints |
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Software | *PLUS Name: 'CNS' / Classification: refinement | |||||||||||||||||||||||||
Refine LS restraints | *PLUS
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LS refinement shell | *PLUS Highest resolution: 2.75 Å / Lowest resolution: 3 Å / Rfactor Rfree: 0.289 / Rfactor Rwork: 0.21 |