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Yorodumi- PDB-4bg1: Three dimensional structure of human gamma-butyrobetaine hydroxyl... -
+Open data
-Basic information
Entry | Database: PDB / ID: 4bg1 | ||||||
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Title | Three dimensional structure of human gamma-butyrobetaine hydroxylase in complex with 1-(3-Carboxypropyl)-1-methylpyrrolidin-1-ium chloride | ||||||
Components | GAMMA-BUTYROBETAINE DIOXYGENASE | ||||||
Keywords | OXIDOREDUCTASE / GAMMA-BUTYROBETAINE HYDROXYLASE / GAMMA-BBH / GAMMA-BUTYROBETAINE / 2-OXOGLUTARATE DIOXYGENASE | ||||||
Function / homology | Function and homology information gamma-butyrobetaine dioxygenase / gamma-butyrobetaine dioxygenase activity / Carnitine synthesis / carnitine biosynthetic process / iron ion binding / mitochondrion / zinc ion binding / extracellular exosome / identical protein binding / cytosol Similarity search - Function | ||||||
Biological species | HOMO SAPIENS (human) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.89 Å | ||||||
Authors | Tars, K. / Leitans, J. / Kazaks, A. | ||||||
Citation | Journal: J.Med.Chem. / Year: 2014 Title: Targeting Carnitine Biosynthesis: Discovery of New Inhibitors Against Gamma-Butyrobetaine Hydroxylase. Authors: Tars, K. / Leitans, J. / Kazaks, A. / Zelencova, D. / Liepinsh, E. / Kuka, J. / Makrecka, M. / Lola, D. / Andrianovs, V. / Gustina, D. / Grinberga, S. / Liepinsh, E. / Kalvinsh, I. / ...Authors: Tars, K. / Leitans, J. / Kazaks, A. / Zelencova, D. / Liepinsh, E. / Kuka, J. / Makrecka, M. / Lola, D. / Andrianovs, V. / Gustina, D. / Grinberga, S. / Liepinsh, E. / Kalvinsh, I. / Dambrova, M. / Loza, E. / Pugovics, O. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 4bg1.cif.gz | 104.9 KB | Display | PDBx/mmCIF format |
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PDB format | pdb4bg1.ent.gz | 78.4 KB | Display | PDB format |
PDBx/mmJSON format | 4bg1.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 4bg1_validation.pdf.gz | 454.1 KB | Display | wwPDB validaton report |
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Full document | 4bg1_full_validation.pdf.gz | 454.6 KB | Display | |
Data in XML | 4bg1_validation.xml.gz | 19.9 KB | Display | |
Data in CIF | 4bg1_validation.cif.gz | 30.5 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/bg/4bg1 ftp://data.pdbj.org/pub/pdb/validation_reports/bg/4bg1 | HTTPS FTP |
-Related structure data
Related structure data | 4bgkC 4bgmC 4bhfC 4bhiC 4c5wC 3o2gS C: citing same article (ref.) S: Starting model for refinement |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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Components on special symmetry positions |
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-Components
-Protein , 1 types, 1 molecules A
#1: Protein | Mass: 44774.867 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) HOMO SAPIENS (human) / Production host: SACCHAROMYCES CEREVISIAE (brewer's yeast) / Strain (production host): AH22 References: UniProt: O75936, gamma-butyrobetaine dioxygenase |
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-Non-polymers , 5 types, 403 molecules
#2: Chemical | ChemComp-OGA / | ||||
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#3: Chemical | ChemComp-IVL / | ||||
#4: Chemical | ChemComp-ZN / #5: Chemical | ChemComp-16D / | #6: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.5 Å3/Da / Density % sol: 52 % / Description: NONE |
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Crystal grow | Temperature: 294 K / Method: vapor diffusion, sitting drop / pH: 7 Details: 20 % PEG 3350, 1.5 % 1.6-DIAMINOHEXANE, 200 MM AMMONIUM CITRATE PH 7.0, 10 MM ZNSO4, 8 MM N-OXALYLGLYCINE, 4 MM INHIBITOR, PROTEIN 6.5 MG/ML, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K, TIME 2-7 DAYS |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: MAX II / Beamline: I911-3 / Wavelength: 1.04148 |
Detector | Type: MARRESEARCH / Detector: CCD / Date: Nov 11, 2012 / Details: MULTILAYER |
Radiation | Monochromator: SI CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.04148 Å / Relative weight: 1 |
Reflection | Resolution: 1.88→26.91 Å / Num. obs: 37202 / % possible obs: 97.3 % / Redundancy: 3.1 % / Biso Wilson estimate: 19.4 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 9.1 |
Reflection shell | Resolution: 1.88→1.98 Å / Redundancy: 2.8 % / Rmerge(I) obs: 0.56 / Mean I/σ(I) obs: 1.9 / % possible all: 81.9 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 3O2G Resolution: 1.89→26.92 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.948 / SU B: 2.847 / SU ML: 0.082 / Cross valid method: THROUGHOUT / ESU R: 0.126 / ESU R Free: 0.123 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY
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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: 24.977 Å2
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Refinement step | Cycle: LAST / Resolution: 1.89→26.92 Å
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Refine LS restraints |
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