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- PDB-4py4: Crystal structure of human poly(ADP-ribose) polymerase 14, cataly... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4py4 | ||||||
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Title | Crystal structure of human poly(ADP-ribose) polymerase 14, catalytic domain in complex with an inhibitor XL2 | ||||||
![]() | Poly [ADP-ribose] polymerase 14 | ||||||
![]() | Transferase/Transferase Inhibitor / Rossmann Fold / catalyze the post-translational modification of proteins / using b-NAD+ / Transferase-Transferase Inhibitor complex | ||||||
Function / homology | ![]() positive regulation of interleukin-4-mediated signaling pathway / negative regulation of tyrosine phosphorylation of STAT protein / Nicotinamide salvaging / Maturation of nucleoprotein / Maturation of nucleoprotein / protein poly-ADP-ribosylation / negative regulation of type II interferon-mediated signaling pathway / NAD+-protein ADP-ribosyltransferase activity / Transferases; Glycosyltransferases; Pentosyltransferases / NAD+-protein poly-ADP-ribosyltransferase activity ...positive regulation of interleukin-4-mediated signaling pathway / negative regulation of tyrosine phosphorylation of STAT protein / Nicotinamide salvaging / Maturation of nucleoprotein / Maturation of nucleoprotein / protein poly-ADP-ribosylation / negative regulation of type II interferon-mediated signaling pathway / NAD+-protein ADP-ribosyltransferase activity / Transferases; Glycosyltransferases; Pentosyltransferases / NAD+-protein poly-ADP-ribosyltransferase activity / NAD+ binding / positive regulation of tyrosine phosphorylation of STAT protein / nucleotidyltransferase activity / transcription corepressor activity / negative regulation of gene expression / innate immune response / enzyme binding / membrane / nucleus / plasma membrane / cytoplasm / cytosol Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Li, J. / Xu, Y. | ||||||
![]() | ![]() Title: Palladium-catalyzed N-arylation of 2-aminobenzothiazole-4-carboxylates/carboxamides: facile synthesis of PARP14 inhibitors Authors: Wang, P. / Li, J. / Jiang, X. / Liu, Z. / Ye, N. / Xu, Y. / Yang, G. / Xu, Y. / Zhang, A. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 84.1 KB | Display | ![]() |
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PDB format | ![]() | 62.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
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-Validation report
Summary document | ![]() | 923.6 KB | Display | ![]() |
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Full document | ![]() | 928 KB | Display | |
Data in XML | ![]() | 14.9 KB | Display | |
Data in CIF | ![]() | 19 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 4f1lS 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
#1: Protein | Mass: 21654.033 Da / Num. of mol.: 2 / Fragment: catalytic domain, UNP residues 1613-1801 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() #2: Chemical | #3: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.49 Å3/Da / Density % sol: 50.63 % Description: the entry contains Friedel pairs in F_Plus/Minus columns |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 20% PEG3350, 0.2M Sodium-malonate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: May 17, 2013 |
Radiation | Monochromator: SAGITALLY FOCUSED Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97892 Å / Relative weight: 1 |
Reflection | Resolution: 2.76→50 Å / Num. obs: 18644 / % possible obs: 86.7 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Biso Wilson estimate: 41.9 Å2 / Rmerge(I) obs: 0.12 / Net I/σ(I): 7.73 |
Reflection shell | Resolution: 2.76→2.83 Å / % possible all: 91.9 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 4F1L Resolution: 2.76→39.123 Å / FOM work R set: 0.8182 / SU ML: 0.3 / σ(F): 1.11 / Phase error: 25.07 / Stereochemistry target values: MLHL Details: the entry contains Friedel pairs in F_Plus/Minus columns
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | |||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 83.76 Å2 / Biso mean: 25.08 Å2 / Biso min: 5.98 Å2 | |||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.76→39.123 Å
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Refine LS restraints |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 4
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