+Open data
-Basic information
Entry | Database: PDB / ID: 5ece | ||||||
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Title | Tankyrase 1 with Phthalazinone 1 | ||||||
Components | Tankyrase-1 | ||||||
Keywords | TRANSFERASE/TRANSFERASE INHIBITOR / Tankyrase / Inhibitor / PARP / Centrosome clustering / oncology / TRANSFERASE-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 / NAD+-protein ADP-ribosyltransferase activity / positive regulation of telomere capping / NAD+ ADP-ribosyltransferase activity / Transferases; Glycosyltransferases; Pentosyltransferases / mRNA transport / spindle assembly / 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 / SYNCHROTRON / Resolution: 2.2 Å | ||||||
Authors | Kazmirski, S.L. / Johannes, J. / Read, J.A. / Howard, T. / Larsen, N.A. / Ferguson, A.D. | ||||||
Citation | Journal: Bioorg.Med.Chem.Lett. / Year: 2015 Title: Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering. Authors: Johannes, J.W. / Almeida, L. / Daly, K. / Ferguson, A.D. / Grosskurth, S.E. / Guan, H. / Howard, T. / Ioannidis, S. / Kazmirski, S. / Lamb, M.L. / Larsen, N.A. / Lyne, P.D. / Mikule, K. / ...Authors: Johannes, J.W. / Almeida, L. / Daly, K. / Ferguson, A.D. / Grosskurth, S.E. / Guan, H. / Howard, T. / Ioannidis, S. / Kazmirski, S. / Lamb, M.L. / Larsen, N.A. / Lyne, P.D. / Mikule, K. / Ogoe, C. / Peng, B. / Petteruti, P. / Read, J.A. / Su, N. / Sylvester, M. / Throner, S. / Wang, W. / Wang, X. / Wu, J. / Ye, Q. / Yu, Y. / Zheng, X. / Scott, D.A. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 5ece.cif.gz | 351.1 KB | Display | PDBx/mmCIF format |
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PDB format | pdb5ece.ent.gz | 287.5 KB | Display | PDB format |
PDBx/mmJSON format | 5ece.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ec/5ece ftp://data.pdbj.org/pub/pdb/validation_reports/ec/5ece | HTTPS FTP |
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-Related structure data
-Links
-Assembly
Deposited unit |
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3 |
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4 |
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Unit cell |
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-Components
-Protein , 1 types, 4 molecules ABCD
#1: Protein | Mass: 24305.559 Da / Num. of mol.: 4 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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-Non-polymers , 5 types, 363 molecules
#2: Chemical | ChemComp-EDO / #3: Chemical | #4: Chemical | ChemComp-ZN / #5: Chemical | ChemComp-ACT / | #6: 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: 2.56 Å3/Da / Density % sol: 52.01 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 6.5 / Details: 25% PEG 3350, 0.1 M MES pH 6.5, 0.2 Sodium Acetate |
-Data collection
Diffraction | Mean temperature: 100 K | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Diffraction source | Source: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 0.98 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Detector | Type: ADSC QUANTUM 315 / Detector: CCD / Date: Jul 17, 2009 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.98 Å / Relative weight: 1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection | Resolution: 1.684→75.593 Å / Num. all: 47363 / Num. obs: 47363 / % possible obs: 96.7 % / Redundancy: 1.9 % / Biso Wilson estimate: 34.76 Å2 / Rmerge(I) obs: 0.114 / Rpim(I) all: 0.114 / Rrim(I) all: 0.161 / Rsym value: 0.114 / Net I/av σ(I): 1.753 / Net I/σ(I): 7.1 / Num. measured all: 90715 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1 / Rejects: 0
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-Processing
Software |
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Refinement | Resolution: 2.2→44 Å / Cor.coef. Fo:Fc: 0.9404 / Cor.coef. Fo:Fc free: 0.9125 / SU R Cruickshank DPI: 0.244 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.238 / SU Rfree Blow DPI: 0.188 / SU Rfree Cruickshank DPI: 0.192
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Displacement parameters | Biso max: 137.82 Å2 / Biso mean: 37.93 Å2 / Biso min: 12.08 Å2
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Refine analyze | Luzzati coordinate error obs: 0.274 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 2.2→44 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.2→2.26 Å / Total num. of bins used: 20
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION
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Refinement TLS group |
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