+Open data
-Basic information
Entry | Database: PDB / ID: 4w5s | ||||||
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Title | Tankyrase in complex with compound | ||||||
Components | Tankyrase-1 | ||||||
Keywords | TRANSFERASE/INHIBITOR / Human Tankyrase1 Inhibitor Drug Discovery / Human Tankyrase1 / TRANSFERASE-INHIBITOR complex | ||||||
Function / homology | Function and homology information negative regulation of telomeric DNA binding / negative regulation of maintenance of mitotic sister chromatid cohesion, telomeric / regulation of telomere maintenance via telomerase / XAV939 stabilizes AXIN / NAD+ ADP-ribosyltransferase / protein localization to chromosome, telomeric region / negative regulation of telomere maintenance via telomere lengthening / protein auto-ADP-ribosylation / protein poly-ADP-ribosylation / pericentriolar material ...negative regulation of telomeric DNA binding / negative regulation of maintenance of mitotic sister chromatid cohesion, telomeric / regulation of telomere maintenance via telomerase / XAV939 stabilizes AXIN / NAD+ ADP-ribosyltransferase / protein localization to chromosome, telomeric region / negative regulation of telomere maintenance via telomere lengthening / protein auto-ADP-ribosylation / protein poly-ADP-ribosylation / pericentriolar material / mitotic spindle pole / positive regulation of telomere capping / NAD+-protein ADP-ribosyltransferase activity / NAD+ ADP-ribosyltransferase activity / Transferases; Glycosyltransferases; Pentosyltransferases / spindle assembly / mRNA transport / nuclear pore / positive regulation of telomerase activity / positive regulation of telomere maintenance via telomerase / nucleotidyltransferase activity / mitotic spindle organization / TCF dependent signaling in response to WNT / Degradation of AXIN / peptidyl-threonine phosphorylation / Wnt signaling pathway / Regulation of PTEN stability and activity / protein polyubiquitination / positive regulation of canonical Wnt signaling pathway / protein transport / histone binding / peptidyl-serine phosphorylation / nuclear membrane / chromosome, telomeric region / nuclear body / Ub-specific processing proteases / cell division / Golgi membrane / Golgi apparatus / positive regulation of transcription by RNA polymerase II / zinc ion binding / nucleoplasm / nucleus / cytosol / cytoplasm Similarity search - Function | ||||||
Biological species | Homo sapiens (human) | ||||||
Method | X-RAY DIFFRACTION / Resolution: 2.8 Å | ||||||
Authors | Johannes, J. / Kazmirski, S.L. / Boriack-Sjodin, P.A. / Howard, T. | ||||||
Citation | Journal: Acs Med.Chem.Lett. / Year: 2015 Title: Pyrimidinone nicotinamide mimetics as selective tankyrase and wnt pathway inhibitors suitable for in vivo pharmacology. Authors: Johannes, J.W. / Almeida, L. / Barlaam, B. / Boriack-Sjodin, P.A. / Casella, R. / Croft, R.A. / Dishington, A.P. / Gingipalli, L. / Gu, C. / Hawkins, J.L. / Holmes, J.L. / Howard, T. / ...Authors: Johannes, J.W. / Almeida, L. / Barlaam, B. / Boriack-Sjodin, P.A. / Casella, R. / Croft, R.A. / Dishington, A.P. / Gingipalli, L. / Gu, C. / Hawkins, J.L. / Holmes, J.L. / Howard, T. / Huang, J. / Ioannidis, S. / Kazmirski, S. / Lamb, M.L. / McGuire, T.M. / Moore, J.E. / Ogg, D. / Patel, A. / Pike, K.G. / Pontz, T. / Robb, G.R. / Su, N. / Wang, H. / Wu, X. / Zhang, H.J. / Zhang, Y. / Zheng, X. / Wang, T. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 4w5s.cif.gz | 101.3 KB | Display | PDBx/mmCIF format |
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PDB format | pdb4w5s.ent.gz | 77.9 KB | Display | PDB format |
PDBx/mmJSON format | 4w5s.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/w5/4w5s ftp://data.pdbj.org/pub/pdb/validation_reports/w5/4w5s | HTTPS FTP |
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-Related 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
#1: Protein | Mass: 24169.430 Da / Num. of mol.: 1 / Fragment: PARP Domain Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: TNKS, PARP5A, PARPL, TIN1, TINF1, TNKS1 / Production host: Escherichia coli (E. coli) / References: UniProt: O95271, NAD+ ADP-ribosyltransferase |
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#2: Chemical | ChemComp-GOL / |
#3: Chemical | ChemComp-3J1 / |
#4: Chemical | ChemComp-ZN / |
#5: 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: 2.85 Å3/Da / Density % sol: 56.78 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.5 / Details: 15% Peg 3350, PCTP Buffer pH 6.5, 100 mM MgCl2 |
-Data collection
Diffraction | Mean temperature: 93 K |
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Diffraction source | Source: ROTATING ANODE / Type: RIGAKU FR-E DW / Wavelength: 1.54 Å |
Detector | Type: RIGAKU SATURN 944+ / Detector: CCD / Date: Mar 26, 2010 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.54 Å / Relative weight: 1 |
Reflection | Resolution: 2.8→58.02 Å / Num. obs: 7011 / % possible obs: 99.8 % / Redundancy: 6.95 % / Biso Wilson estimate: 81.53 Å2 / Net I/σ(I): 7.6 |
-Processing
Software | Name: BUSTER / Version: 2.11.5 / Classification: refinement | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Refinement | Resolution: 2.8→58.02 Å / Cor.coef. Fo:Fc: 0.9265 / Cor.coef. Fo:Fc free: 0.8849 / Cross valid method: THROUGHOUT / σ(F): 0 / SU Rfree Blow DPI: 0.38
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Displacement parameters | Biso mean: 46.71 Å2
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Refine analyze | Luzzati coordinate error obs: 0.361 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: 1 / Resolution: 2.8→58.02 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.8→3.13 Å / Total num. of bins used: 5
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Refinement TLS params. | Method: refined / Origin x: 37.828 Å / Origin y: 39.7272 Å / Origin z: 34.8127 Å
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Refinement TLS group | Selection details: { A|* } |