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Open data
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Basic information
Entry | Database: PDB / ID: 2nni | ||||||
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Title | CYP2C8dH complexed with montelukast | ||||||
![]() | Cytochrome P450 2C8 | ||||||
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Function / homology | ![]() organic acid metabolic process / Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) / omega-hydroxylase P450 pathway / arachidonic acid epoxygenase activity / CYP2E1 reactions / epoxygenase P450 pathway / icosanoid biosynthetic process / retinoic acid 4-hydroxylase activity / caffeine oxidase activity / estrogen 16-alpha-hydroxylase activity ...organic acid metabolic process / Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) / omega-hydroxylase P450 pathway / arachidonic acid epoxygenase activity / CYP2E1 reactions / epoxygenase P450 pathway / icosanoid biosynthetic process / retinoic acid 4-hydroxylase activity / caffeine oxidase activity / estrogen 16-alpha-hydroxylase activity / lipid hydroxylation / Biosynthesis of maresin-like SPMs / Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) / oxidative demethylation / ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Schoch, G.A. / Yano, J.K. / Stout, C.D. / Johnson, E.F. | ||||||
![]() | ![]() Title: Determinants of cytochrome P450 2C8 substrate binding: structures of complexes with montelukast, troglitazone, felodipine, and 9-cis-retinoic acid. Authors: Schoch, G.A. / Yano, J.K. / Sansen, S. / Dansette, P.M. / Stout, C.D. / Johnson, E.F. | ||||||
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 110.4 KB | Display | ![]() |
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PDB format | ![]() | 83.1 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 2nnhC ![]() 2nnjC ![]() 2vn0C ![]() 1pq2S C: citing same article ( S: Starting model for refinement |
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Similar 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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Components
-Protein , 1 types, 1 molecules A
#1: Protein | Mass: 54054.156 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() |
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-Non-polymers , 5 types, 15 molecules ![](data/chem/img/SO4.gif)
![](data/chem/img/HEM.gif)
![](data/chem/img/MTK.gif)
![](data/chem/img/PLM.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/HEM.gif)
![](data/chem/img/MTK.gif)
![](data/chem/img/PLM.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | ChemComp-SO4 / ![]() |
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#3: Chemical | ChemComp-HEM / ![]() |
#4: Chemical | ChemComp-MTK / ![]() |
#5: Chemical | ChemComp-PLM / ![]() |
#6: Water | ChemComp-HOH / ![]() |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.96 Å3/Da / Density % sol: 68.95 % |
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Crystal grow![]() | Temperature: 294 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: PEG 3350, HEPES, LiSO4, MeOH, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() |
Detector | Type: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Details: osmic mirrors |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.8→48.7 Å / Num. all: 21514 / Num. obs: 21514 / % possible obs: 99.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 4.6 % / Rsym value: 0.079 / Net I/σ(I): 11.9 |
Reflection shell | Resolution: 2.8→2.9 Å / Redundancy: 4.4 % / Mean I/σ(I) obs: 3.7 / Rsym value: 0.38 / % possible all: 97.8 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: 1PQ2 Resolution: 2.8→48.7 Å / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / Stereochemistry target values: Engh & Huber
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Refinement step | Cycle: LAST / Resolution: 2.8→48.7 Å
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Refine LS restraints |
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