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Yorodumi- PDB-5nwh: Potent inhibitors of NUDT5 silence hormone signaling in breast cancer -
+Open data
-Basic information
Entry | Database: PDB / ID: 5nwh | ||||||
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Title | Potent inhibitors of NUDT5 silence hormone signaling in breast cancer | ||||||
Components | ADP-sugar pyrophosphatase | ||||||
Keywords | HYDROLASE / NUDIX / Inhibitor | ||||||
Function / homology | Function and homology information ADP-D-ribose pyrophosphorylase / ribonucleoside diphosphate catabolic process / ADP-sugar diphosphatase activity / nucleoside phosphate metabolic process / ribose phosphate metabolic process / ADP-ribose diphosphatase / nucleobase-containing small molecule metabolic process / 8-oxo-dGDP phosphatase / ADP-ribose diphosphatase activity / 8-oxo-GDP phosphatase activity ...ADP-D-ribose pyrophosphorylase / ribonucleoside diphosphate catabolic process / ADP-sugar diphosphatase activity / nucleoside phosphate metabolic process / ribose phosphate metabolic process / ADP-ribose diphosphatase / nucleobase-containing small molecule metabolic process / 8-oxo-dGDP phosphatase / ADP-ribose diphosphatase activity / 8-oxo-GDP phosphatase activity / D-ribose catabolic process / 8-oxo-dGDP phosphatase activity / Phosphate bond hydrolysis by NUDT proteins / ATP generation from poly-ADP-D-ribose / nucleotide metabolic process / snoRNA binding / nucleotidyltransferase activity / chromatin remodeling / magnesium ion binding / protein homodimerization activity / extracellular exosome / identical protein binding / nucleus / cytosol Similarity search - Function | ||||||
Biological species | Homo sapiens (human) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.6 Å | ||||||
Authors | Carter, M. / Stenmark, P. | ||||||
Citation | Journal: Nat Commun / Year: 2018 Title: Targeted NUDT5 inhibitors block hormone signaling in breast cancer cells. Authors: Page, B.D.G. / Valerie, N.C.K. / Wright, R.H.G. / Wallner, O. / Isaksson, R. / Carter, M. / Rudd, S.G. / Loseva, O. / Jemth, A.S. / Almlof, I. / Font-Mateu, J. / Llona-Minguez, S. / ...Authors: Page, B.D.G. / Valerie, N.C.K. / Wright, R.H.G. / Wallner, O. / Isaksson, R. / Carter, M. / Rudd, S.G. / Loseva, O. / Jemth, A.S. / Almlof, I. / Font-Mateu, J. / Llona-Minguez, S. / Baranczewski, P. / Jeppsson, F. / Homan, E. / Almqvist, H. / Axelsson, H. / Regmi, S. / Gustavsson, A.L. / Lundback, T. / Scobie, M. / Stromberg, K. / Stenmark, P. / Beato, M. / Helleday, T. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 5nwh.cif.gz | 169.8 KB | Display | PDBx/mmCIF format |
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PDB format | pdb5nwh.ent.gz | 135.6 KB | Display | PDB format |
PDBx/mmJSON format | 5nwh.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/nw/5nwh ftp://data.pdbj.org/pub/pdb/validation_reports/nw/5nwh | HTTPS FTP |
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-Related structure data
Related structure data | 5nqrC 3ac9S S: Starting model for refinement C: citing same article (ref.) |
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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
#1: Protein | Mass: 24355.596 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: NUDT5, NUDIX5, HSPC115 / Production host: Escherichia coli (E. coli) References: UniProt: Q9UKK9, ADP-ribose diphosphatase, 8-oxo-dGDP phosphatase, ADP-D-ribose pyrophosphorylase #2: Chemical | #3: 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: 1.98 Å3/Da / Density % sol: 37.85 % |
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Crystal grow | Temperature: 291.15 K / Method: vapor diffusion Details: 26 mg/ml in 0.1 M HEPES, pH 7.5, 300 mM NaCl, 10% Glycerol, and 1 mM TCEP |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 0.92 Å |
Detector | Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Dec 9, 2013 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.92 Å / Relative weight: 1 |
Reflection | Resolution: 2.6→46.2 Å / Num. obs: 11883 / % possible obs: 98 % / Redundancy: 3.5 % / Net I/σ(I): 15.6 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 3AC9 Resolution: 2.6→46.153 Å / SU ML: 0.4 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 25.96 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | ||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.6→46.153 Å
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Refine LS restraints |
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LS refinement shell |
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Refinement TLS params. | Method: refined / Origin x: 8.994 Å / Origin y: -16.4249 Å / Origin z: -26.9251 Å
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Refinement TLS group | Selection details: all |