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Open data
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Basic information
Entry | Database: PDB / ID: 5a4q | ||||||
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Title | DYRK1A IN COMPLEX WITH CHLORO BENZOTHIAZOLE FRAGMENT | ||||||
![]() | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A![]() | ||||||
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Function / homology | ![]() histone H3T45 kinase activity / positive regulation of protein deacetylation / peptidyl-serine autophosphorylation / negative regulation of DNA methylation-dependent heterochromatin formation / ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Rothweiler, U. | ||||||
![]() | ![]() Title: Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules Authors: Rothweiler, U. / Stensen, W. / Brandsdal, B.O. / Isaksson, J. / Leeson, F.A. / Eugh, R.A. / Mjoen Svendsen, J.S. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 551.4 KB | Display | ![]() |
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PDB format | ![]() | 455.9 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 5a3xC ![]() 5a4eC ![]() 5a4lC ![]() 5a4tC ![]() 5a54C ![]() 4nctS 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
#1: Protein | ![]() Mass: 42653.992 Da / Num. of mol.: 4 / Fragment: UNP RESIDUES 126-490 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() #2: Chemical | ChemComp-Y3L / #3: Water | ChemComp-HOH / | ![]() |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.65 Å3/Da / Density % sol: 53.5 % / Description: NONE |
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Crystal grow![]() | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.8 Details: 0.1 M KSCN; 0.1M NACL; 16% PEG 3350, PH 6.8, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jan 24, 2015 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.37→50 Å / Num. obs: 73459 / % possible obs: 99.3 % / Observed criterion σ(I): 2.26 / Redundancy: 6.4 % / Rmerge(I) obs: 0.1 / Net I/σ(I): 13.62 |
Reflection shell | Resolution: 2.37→2.52 Å / Redundancy: 6.6 % / Rmerge(I) obs: 0.74 / Mean I/σ(I) obs: 2.26 / % possible all: 96.4 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: PDB ENTRY 4NCT Resolution: 2.37→48.45 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.92 / SU B: 11.014 / SU ML: 0.137 / Cross valid method: THROUGHOUT / ESU R: 0.07 / ESU R Free: 0.049 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 48.573 Å2
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Refinement step | Cycle: LAST / Resolution: 2.37→48.45 Å
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Refine LS restraints |
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