+Open data
-Basic information
Entry | Database: PDB / ID: 5t1t | ||||||
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Title | Irak4 kinase - compound 1 co-structure | ||||||
Components | Interleukin-1 receptor-associated kinase 4IRAK4 | ||||||
Keywords | TRANSFERASE/TRANSFERASE INHIBITOR / INASE / PHOSPHATASE / TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX | ||||||
Function / homology | Function and homology information IRAK4 deficiency (TLR5) / MyD88 dependent cascade initiated on endosome / TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation / MyD88 cascade initiated on plasma membrane / Toll signaling pathway / neutrophil migration / interleukin-33-mediated signaling pathway / toll-like receptor 9 signaling pathway / neutrophil mediated immunity / interleukin-1 receptor binding ...IRAK4 deficiency (TLR5) / MyD88 dependent cascade initiated on endosome / TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation / MyD88 cascade initiated on plasma membrane / Toll signaling pathway / neutrophil migration / interleukin-33-mediated signaling pathway / toll-like receptor 9 signaling pathway / neutrophil mediated immunity / interleukin-1 receptor binding / MyD88-dependent toll-like receptor signaling pathway / interleukin-1-mediated signaling pathway / IRAK4 deficiency (TLR2/4) / MyD88:MAL(TIRAP) cascade initiated on plasma membrane / toll-like receptor 4 signaling pathway / toll-like receptor signaling pathway / extrinsic component of plasma membrane / JNK cascade / TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling / positive regulation of smooth muscle cell proliferation / Interleukin-1 signaling / cytokine-mediated signaling pathway / PIP3 activates AKT signaling / kinase activity / PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling / positive regulation of canonical NF-kappaB signal transduction / cellular response to lipopolysaccharide / endosome membrane / non-specific serine/threonine protein kinase / intracellular signal transduction / phosphorylation / protein serine kinase activity / innate immune response / protein serine/threonine kinase activity / protein kinase binding / magnesium ion binding / cell surface / extracellular space / ATP binding / nucleus / plasma membrane / cytosol / cytoplasm Similarity search - Function | ||||||
Biological species | Homo sapiens (human) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.34 Å | ||||||
Authors | Fischmann, T.O. | ||||||
Citation | Journal: Bioorg. Med. Chem. Lett. / Year: 2017 Title: Identification of quinazoline based inhibitors of IRAK4 for the treatment of inflammation. Authors: Smith, G.F. / Altman, M.D. / Andresen, B. / Baker, J. / Brubaker, J.D. / Chen, H. / Chen, Y. / Childers, M. / Donofrio, A. / Ferguson, H. / Fischer, C. / Fischmann, T.O. / Gibeau, C. / ...Authors: Smith, G.F. / Altman, M.D. / Andresen, B. / Baker, J. / Brubaker, J.D. / Chen, H. / Chen, Y. / Childers, M. / Donofrio, A. / Ferguson, H. / Fischer, C. / Fischmann, T.O. / Gibeau, C. / Hicks, A. / Jin, S. / Kattar, S. / Kleinschek, M.A. / Leccese, E. / Lesburg, C. / Li, C. / Lim, J. / Liu, D. / Maclean, J.K.F. / Mansoor, F. / Moy, L.Y. / Mulrooney, E.F. / Necheva, A.S. / Presland, J. / Rakhilina, L. / Yang, R. / Torres, L. / Zhang-Hoover, J. / Northrup, A. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 5t1t.cif.gz | 236.2 KB | Display | PDBx/mmCIF format |
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PDB format | pdb5t1t.ent.gz | 190.6 KB | Display | PDB format |
PDBx/mmJSON format | 5t1t.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/t1/5t1t ftp://data.pdbj.org/pub/pdb/validation_reports/t1/5t1t | HTTPS FTP |
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-Related structure data
Related structure data | 5t1sC 2nruS C: citing same article (ref.) S: Starting model for refinement |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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2 |
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3 |
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4 |
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Unit cell |
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-Components
#1: Protein | Mass: 33956.195 Da / Num. of mol.: 4 / Fragment: UNP residues 160-460 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: IRAK4 / Production host: Spodoptera frugiperda (fall armyworm) / Strain (production host): SF21 References: UniProt: Q9NWZ3, non-specific serine/threonine protein kinase #2: Chemical | ChemComp-76P / ~{ #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: 2.78 Å3/Da / Density % sol: 55.74 % |
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Crystal grow | Temperature: 289 K / Method: vapor diffusion, hanging drop / pH: 6.4 Details: 1.80 to 2.0 M Sodium Malonate 0.2 M Sodium Acetate 25 mM Hexamminecobalt(III)chloride 0.05%w/v Pluronic-F-68 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: APS / Beamline: 17-ID / Wavelength: 1 Å |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Dec 14, 2012 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 2.335→38.62 Å / Num. obs: 59599 / % possible obs: 99.6 % / Redundancy: 3.4 % / Biso Wilson estimate: 56.02 Å2 / Rmerge(I) obs: 0.043 / Net I/σ(I): 18.1 |
Reflection shell | Resolution: 2.335→2.343 Å / Redundancy: 3.2 % / % possible all: 99.7 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 2NRU Resolution: 2.34→34.26 Å / Cor.coef. Fo:Fc: 0.9373 / Cor.coef. Fo:Fc free: 0.9334 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.284 / SU Rfree Blow DPI: 0.201
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Displacement parameters | Biso mean: 62.77 Å2
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Refine analyze | Luzzati coordinate error obs: 0.311 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.34→34.26 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.34→2.4 Å / Total num. of bins used: 20
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