+Open data
-Basic information
Entry | Database: PDB / ID: 4msu | ||||||
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Title | Human GKRP bound to AMG-6861 and Sorbitol-6-phosphate | ||||||
Components | Glucokinase regulatory protein | ||||||
Keywords | SUGAR BINDING PROTEIN / SIS domains / Regulatory protein / glucokinase / phospho-fructose | ||||||
Function / homology | Function and homology information negative regulation of glucokinase activity / fructose-6-phosphate binding / glucose sensor activity / urate metabolic process / kinase inhibitor activity / carbohydrate derivative metabolic process / response to fructose / Regulation of Glucokinase by Glucokinase Regulatory Protein / Defective TPR may confer susceptibility towards thyroid papillary carcinoma (TPC) / triglyceride homeostasis ...negative regulation of glucokinase activity / fructose-6-phosphate binding / glucose sensor activity / urate metabolic process / kinase inhibitor activity / carbohydrate derivative metabolic process / response to fructose / Regulation of Glucokinase by Glucokinase Regulatory Protein / Defective TPR may confer susceptibility towards thyroid papillary carcinoma (TPC) / triglyceride homeostasis / enzyme inhibitor activity / response to glucose / protein import into nucleus / glucose homeostasis / carbohydrate binding / carbohydrate metabolic process / enzyme binding / mitochondrion / nucleoplasm / cytosol / cytoplasm Similarity search - Function | ||||||
Biological species | Homo sapiens (human) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.5 Å | ||||||
Authors | Ashton, K.S. / Andrews, K.L. / Bryan, M.C. / Chen, J. / Chen, K. / Chen, M. / Chmait, S. / Croghan, M. / Cupples, R. / Fotsch, C. ...Ashton, K.S. / Andrews, K.L. / Bryan, M.C. / Chen, J. / Chen, K. / Chen, M. / Chmait, S. / Croghan, M. / Cupples, R. / Fotsch, C. / Helmering, J. / Jordan, S.R. / Kurzeja, R.J. / Michelsen, K. / Pennington, L.D. / Poon, S.F. / Sivits, G. / Van, G. / Vonderfecht, S.L. / Wahl, R.C. / Zhang, J. / Lloyd, D.J. / Hale, C. / St Jean, D.J. | ||||||
Citation | Journal: J.Med.Chem. / Year: 2014 Title: Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 1. Discovery of a Novel Tool Compound for in Vivo Proof-of-Concept. Authors: Ashton, K.S. / Andrews, K.L. / Bryan, M.C. / Chen, J. / Chen, K. / Chen, M. / Chmait, S. / Croghan, M. / Cupples, R. / Fotsch, C. / Helmering, J. / Jordan, S.R. / Kurzeja, R.J. / Michelsen, ...Authors: Ashton, K.S. / Andrews, K.L. / Bryan, M.C. / Chen, J. / Chen, K. / Chen, M. / Chmait, S. / Croghan, M. / Cupples, R. / Fotsch, C. / Helmering, J. / Jordan, S.R. / Kurzeja, R.J. / Michelsen, K. / Pennington, L.D. / Poon, S.F. / Sivits, G. / Van, G. / Vonderfecht, S.L. / Wahl, R.C. / Zhang, J. / Lloyd, D.J. / Hale, C. / St Jean, D.J. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 4msu.cif.gz | 238.8 KB | Display | PDBx/mmCIF format |
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PDB format | pdb4msu.ent.gz | 192.2 KB | Display | PDB format |
PDBx/mmJSON format | 4msu.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ms/4msu ftp://data.pdbj.org/pub/pdb/validation_reports/ms/4msu | HTTPS FTP |
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-Related structure data
Similar structure data |
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-Links
-Assembly
Deposited unit |
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1 |
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2 |
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Unit cell |
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-Components
-Protein / Sugars , 2 types, 4 molecules AB
#1: Protein | Mass: 70178.492 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: GCKR / Production host: Escherichia coli (E. coli) / References: UniProt: Q14397 #3: Sugar | |
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-Non-polymers , 5 types, 84 molecules
#2: Chemical | #4: Chemical | ChemComp-IOD / #5: Chemical | ChemComp-GOL / | #6: Chemical | #7: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.99 Å3/Da / Density % sol: 58.89 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion / pH: 7.5 Details: Well buffer: 0.1M Bis-tris, 0.2M NaI, 16% PEG 8K, pH 7.5, VAPOR DIFFUSION, temperature 298K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: ALS / Beamline: 5.0.2 |
Detector | Type: ADSC QUANTUM 315 / Detector: CCD / Date: Oct 16, 2009 / Details: mirrors |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Relative weight: 1 |
Reflection | Resolution: 2.5→37.86 Å / Num. all: 56022 / Num. obs: 53112 / % possible obs: 94.8 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.5→37.86 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.922 / SU B: 10.177 / SU ML: 0.225 / Cross valid method: THROUGHOUT / σ(F): 2 / ESU R: 0.412 / ESU R Free: 0.29 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 66.254 Å2
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Refinement step | Cycle: LAST / Resolution: 2.5→37.86 Å
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