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- PDB-5j6a: Crystal structure of pyruvate dehydrogenase kinase isoform 2 in c... -
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Open data
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Basic information
Entry | Database: PDB / ID: 5j6a | |||||||||
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Title | Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS46 | |||||||||
![]() | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | |||||||||
![]() | Transferase/Transferase Inhibitor / GHKL protein kinase / pyruvate dehydrogenase complex / Mitochondrial protein kinases / Impaired glucose oxidation / Hepatic steatosis / Type 2 diabetes / Cancer / Bergerat nucleotide-binding fold / protein kinase / Transferase-Transferase Inhibitor complex | |||||||||
Function / homology | ![]() [pyruvate dehydrogenase (acetyl-transferring)] kinase / regulation of acetyl-CoA biosynthetic process from pyruvate / pyruvate dehydrogenase (acetyl-transferring) kinase activity / : / pyruvate dehydrogenase complex / regulation of cellular ketone metabolic process / regulation of pH / cellular response to nutrient / Regulation of pyruvate dehydrogenase (PDH) complex / Signaling by Retinoic Acid ...[pyruvate dehydrogenase (acetyl-transferring)] kinase / regulation of acetyl-CoA biosynthetic process from pyruvate / pyruvate dehydrogenase (acetyl-transferring) kinase activity / : / pyruvate dehydrogenase complex / regulation of cellular ketone metabolic process / regulation of pH / cellular response to nutrient / Regulation of pyruvate dehydrogenase (PDH) complex / Signaling by Retinoic Acid / regulation of gluconeogenesis / intrinsic apoptotic signaling pathway by p53 class mediator / regulation of glucose metabolic process / regulation of calcium-mediated signaling / cellular response to reactive oxygen species / glucose metabolic process / insulin receptor signaling pathway / glucose homeostasis / protein kinase activity / mitochondrial matrix / phosphorylation / protein homodimerization activity / mitochondrion / nucleoplasm / ATP binding / cytosol Similarity search - Function | |||||||||
Biological species | ![]() | |||||||||
Method | ![]() ![]() ![]() | |||||||||
![]() | Gui, W.J. / Tso, S.C. / Chuang, J.L. / Wu, C.Y. / Qi, X. / Wynn, R.M. / Chuang, D.T. | |||||||||
Funding support | ![]()
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![]() | ![]() Title: Development of Dihydroxyphenyl Sulfonylisoindoline Derivatives as Liver-Targeting Pyruvate Dehydrogenase Kinase Inhibitors. Authors: Tso, S.C. / Lou, M. / Wu, C.Y. / Gui, W.J. / Chuang, J.L. / Morlock, L.K. / Williams, N.S. / Wynn, R.M. / Qi, X. / Chuang, D.T. #1: ![]() Title: Development of Dihydroxyphenyl Sulfonylisoindoline-based Pyruvate Dehydrogenase Kinase Inhibitor Targeting Liver of Diet-induced Obese Mice Authors: Tso, S.C. / Qi, X. / Wu, C.Y. / Gui, W.J. / Chuang, J.L. / Morlock, L.K. / Williams, N.S. / Wynn, R.M. / Chuang, D.T. | |||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 88.1 KB | Display | ![]() |
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PDB format | ![]() | 63.9 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 689.4 KB | Display | ![]() |
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Full document | ![]() | 691.1 KB | Display | |
Data in XML | ![]() | 15.4 KB | Display | |
Data in CIF | ![]() | 21.4 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 5j71C ![]() 4mpnS S: Starting model for refinement C: citing same article ( |
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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
#1: Protein | [ Mass: 45233.402 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() References: UniProt: Q15119, [pyruvate dehydrogenase (acetyl-transferring)] kinase |
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#2: Chemical | ChemComp-P46 / ( |
#3: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.22 Å3/Da / Density % sol: 61.84 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 5.6 Details: 100 mM sodium acetate pH 5.6 9% Isopropanol 100 mM megnesium chloride 50 mM Ammonium Sulfate |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Mar 18, 2015 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97918 Å / Relative weight: 1 |
Reflection | Resolution: 2.045→50 Å / Num. obs: 36197 / % possible obs: 99.5 % / Redundancy: 7.3 % / CC1/2: 0.741 / Rmerge(I) obs: 0.068 / Net I/σ(I): 24.7 |
Reflection shell | Resolution: 2.05→2.09 Å / Redundancy: 7.1 % / Mean I/σ(I) obs: 2.23 / % possible all: 99.2 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 4MPN Resolution: 2.045→31.513 Å / SU ML: 0.22 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 24.58 / 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: 2.045→31.513 Å
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Refine LS restraints |
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LS refinement shell |
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