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- PDB-3lxn: Structural and Thermodynamic Characterization of the TYK2 and JAK... -
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Open data
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Basic information
Entry | Database: PDB / ID: 3lxn | ||||||
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Title | Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6 | ||||||
![]() | Non-receptor tyrosine-protein kinase TYK2 | ||||||
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Function / homology | ![]() type III interferon-mediated signaling pathway / ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Chrencik, J.E. / Benson, T.E. | ||||||
![]() | ![]() Title: Structural and thermodynamic characterization of the TYK2 and JAK3 kinase domains in complex with CP-690550 and CMP-6. Authors: Chrencik, J.E. / Patny, A. / Leung, I.K. / Korniski, B. / Emmons, T.L. / Hall, T. / Weinberg, R.A. / Gormley, J.A. / Williams, J.M. / Day, J.E. / Hirsch, J.L. / Kiefer, J.R. / Leone, J.W. / ...Authors: Chrencik, J.E. / Patny, A. / Leung, I.K. / Korniski, B. / Emmons, T.L. / Hall, T. / Weinberg, R.A. / Gormley, J.A. / Williams, J.M. / Day, J.E. / Hirsch, J.L. / Kiefer, J.R. / Leone, J.W. / Fischer, H.D. / Sommers, C.D. / Huang, H.C. / Jacobsen, E.J. / Tenbrink, R.E. / Tomasselli, A.G. / Benson, T.E. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 75.3 KB | Display | ![]() |
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PDB format | ![]() | 53.4 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 3lxkC ![]() 3lxlC ![]() 3lxpC ![]() 1yvjS 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: 36534.570 Da / Num. of mol.: 1 / Fragment: Kinase Domain / Mutation: C936A, Q969A, E971A, K972A, C1142A Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() References: UniProt: P29597, ![]() |
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#2: Chemical | ChemComp-MI1 / ![]() |
#3: Water | ChemComp-HOH / ![]() |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 1.96 Å3/Da / Density % sol: 37.38 % |
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Crystal grow![]() | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8 Details: 10% Ethanol, 0.1 M Tris, 0.3 M magnesium chloride, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Jul 7, 2009 / Details: mirrors |
Radiation | Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.5→18.6 Å / Num. all: 10002 / Num. obs: 10002 / % possible obs: 99.7 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 6 % / Rsym value: 0.068 / Net I/σ(I): 31.87 |
Reflection shell | Resolution: 2.5→2.56 Å / Redundancy: 6.3 % / Rmerge(I) obs: 0.102 / Rsym value: 0.19 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: PDB entry 1YVJ Resolution: 2.5→18.58 Å / Cor.coef. Fo:Fc: 0.91 / Cor.coef. Fo:Fc free: 0.881 / SU B: 9.604 / SU ML: 0.224 / Cross valid method: THROUGHOUT / ESU R: 1.118 / ESU R Free: 0.353 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 15.63 Å2
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Refinement step | Cycle: LAST / Resolution: 2.5→18.58 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.5→2.561 Å / Total num. of bins used: 20
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