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- PDB-4iue: Tankyrase in complex with 7-(2-fluorophenyl)-4-methyl-1,2-dihydro... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4iue | ||||||
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Title | Tankyrase in complex with 7-(2-fluorophenyl)-4-methyl-1,2-dihydroquinolin-2-one | ||||||
![]() | Tankyrase-2 | ||||||
![]() | TRANSFERASE / ribosylations | ||||||
Function / homology | ![]() XAV939 stabilizes AXIN / NAD+ ADP-ribosyltransferase / negative regulation of telomere maintenance via telomere lengthening / protein auto-ADP-ribosylation / protein localization to chromosome, telomeric region / protein poly-ADP-ribosylation / pericentriolar material / NAD+-protein ADP-ribosyltransferase activity / positive regulation of telomere capping / Transferases; Glycosyltransferases; Pentosyltransferases ...XAV939 stabilizes AXIN / NAD+ ADP-ribosyltransferase / negative regulation of telomere maintenance via telomere lengthening / protein auto-ADP-ribosylation / protein localization to chromosome, telomeric region / protein poly-ADP-ribosylation / pericentriolar material / NAD+-protein ADP-ribosyltransferase activity / positive regulation of telomere capping / Transferases; Glycosyltransferases; Pentosyltransferases / NAD+ ADP-ribosyltransferase activity / positive regulation of telomere maintenance via telomerase / nucleotidyltransferase activity / TCF dependent signaling in response to WNT / Degradation of AXIN / Wnt signaling pathway / Regulation of PTEN stability and activity / protein polyubiquitination / positive regulation of canonical Wnt signaling pathway / nuclear envelope / chromosome, telomeric region / Ub-specific processing proteases / Golgi membrane / perinuclear region of cytoplasm / enzyme binding / nucleus / metal ion binding / cytoplasm / cytosol Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Jansson, A.E. / Larsson, E.A. / Nordlund, P.L. | ||||||
![]() | ![]() Title: Fragment-based ligand design of novel potent inhibitors of tankyrases. Authors: Larsson, E.A. / Jansson, A.E. / Ng, F.M. / Then, S.W. / Panicker, R. / Liu, B. / Sangthongpitag, K. / Pendharkar, V. / Tai, S.J. / Hill, J. / Dan, C. / Ho, S.Y. / Cheong, W.W. / Poulsen, A. ...Authors: Larsson, E.A. / Jansson, A.E. / Ng, F.M. / Then, S.W. / Panicker, R. / Liu, B. / Sangthongpitag, K. / Pendharkar, V. / Tai, S.J. / Hill, J. / Dan, C. / Ho, S.Y. / Cheong, W.W. / Poulsen, A. / Blanchard, S. / Lin, G.R. / Alam, J. / Keller, T.H. / Nordlund, P. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 59.7 KB | Display | ![]() |
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PDB format | ![]() | 41.9 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 713.8 KB | Display | ![]() |
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Full document | ![]() | 714.7 KB | Display | |
Data in XML | ![]() | 11.1 KB | Display | |
Data in CIF | ![]() | 14.8 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 3w51C ![]() 4j1zC ![]() 4j21C ![]() 4j22C ![]() 4j3lC ![]() 4j3mC ![]() 3kr7S 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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Unit cell |
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Components on special symmetry positions |
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Components
#1: Protein | Mass: 23993.195 Da / Num. of mol.: 1 / Fragment: catalytical domain, UNP RESIDUES 952-1161 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() | ||||
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#2: Chemical | ChemComp-ZN / | ||||
#3: Chemical | #4: Chemical | ChemComp-AJ4 / | #5: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.71 Å3/Da / Density % sol: 54.59 % |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: 17% PEG 3350, 0.2M Ammonium sulphate, 0.1M Tris pH 8.5, vapour diffusion, hanging drop, temperature 277K |
-Data collection
Diffraction source | Source: ![]() ![]() ![]() |
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Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jul 1, 2011 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Relative weight: 1 |
Reflection | Resolution: 2.38→70 Å / Num. all: 11124 / Num. obs: 11124 / % possible obs: 99 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Rmerge(I) obs: 0.069 / Rsym value: 0.087 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 3KR7 Resolution: 2.38→58.04 Å / Cor.coef. Fo:Fc: 0.939 / Cor.coef. Fo:Fc free: 0.902 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 7.494 / SU ML: 0.18 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.347 / ESU R Free: 0.264 / 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: 1.4 Å / Solvent model: MASK | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 78.11 Å2 / Biso mean: 31.6311 Å2 / Biso min: 12.17 Å2
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Refinement step | Cycle: LAST / Resolution: 2.38→58.04 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.381→2.443 Å / Total num. of bins used: 20
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