+Open data
-Basic information
Entry | Database: PDB / ID: 5ar7 | ||||||
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Title | RIP2 Kinase Catalytic Domain (1 - 310) complex with Biaryl Urea | ||||||
Components | RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2 | ||||||
Keywords | TRANSFERASE / KINASE DOMAIN / KINASE INHIBITOR / STRUCTURE-BASED DRUG DESIGN / INHIBITOR SELECTIVITY | ||||||
Function / homology | Function and homology information response to interleukin-18 / positive regulation of T-helper 1 cell differentiation / toll-like receptor 2 signaling pathway / positive regulation of cytokine-mediated signaling pathway / immature T cell proliferation in thymus / positive regulation of T-helper 1 type immune response / positive regulation of xenophagy / LIM domain binding / xenophagy / nucleotide-binding oligomerization domain containing 1 signaling pathway ...response to interleukin-18 / positive regulation of T-helper 1 cell differentiation / toll-like receptor 2 signaling pathway / positive regulation of cytokine-mediated signaling pathway / immature T cell proliferation in thymus / positive regulation of T-helper 1 type immune response / positive regulation of xenophagy / LIM domain binding / xenophagy / nucleotide-binding oligomerization domain containing 1 signaling pathway / CD4-positive, alpha-beta T cell proliferation / positive regulation of protein K63-linked ubiquitination / positive regulation of stress-activated MAPK cascade / caspase binding / cellular response to muramyl dipeptide / CARD domain binding / positive regulation of immature T cell proliferation in thymus / JUN kinase kinase kinase activity / cellular response to peptidoglycan / response to interleukin-12 / positive regulation of CD4-positive, alpha-beta T cell proliferation / activation of cysteine-type endopeptidase activity / nucleotide-binding oligomerization domain containing 2 signaling pathway / positive regulation of macrophage cytokine production / toll-like receptor 4 signaling pathway / response to exogenous dsRNA / cellular response to lipoteichoic acid / positive regulation of interferon-alpha production / canonical NF-kappaB signal transduction / signaling adaptor activity / stress-activated MAPK cascade / positive regulation of chemokine production / JNK cascade / lipopolysaccharide-mediated signaling pathway / ERK1 and ERK2 cascade / positive regulation of interleukin-12 production / p75NTR recruits signalling complexes / positive regulation of interleukin-2 production / positive regulation of interferon-beta production / response to interleukin-1 / JNK (c-Jun kinases) phosphorylation and activation mediated by activated human TAK1 / positive regulation of peptidyl-threonine phosphorylation / positive regulation of interleukin-1 beta production / positive regulation of protein ubiquitination / activated TAK1 mediates p38 MAPK activation / positive regulation of JNK cascade / non-specific protein-tyrosine kinase / non-membrane spanning protein tyrosine kinase activity / TAK1-dependent IKK and NF-kappa-B activation / NOD1/2 Signaling Pathway / protein homooligomerization / cytokine-mediated signaling pathway / Interleukin-1 signaling / positive regulation of interleukin-6 production / positive regulation of type II interferon production / positive regulation of peptidyl-tyrosine phosphorylation / positive regulation of peptidyl-serine phosphorylation / positive regulation of tumor necrosis factor production / Ovarian tumor domain proteases / Downstream TCR signaling / positive regulation of protein binding / positive regulation of NF-kappaB transcription factor activity / T cell receptor signaling pathway / positive regulation of canonical NF-kappaB signal transduction / adaptive immune response / vesicle / positive regulation of ERK1 and ERK2 cascade / cytoskeleton / non-specific serine/threonine protein kinase / defense response to Gram-positive bacterium / defense response to bacterium / inflammatory response / positive regulation of apoptotic process / protein serine kinase activity / innate immune response / protein serine/threonine kinase activity / signaling receptor binding / apoptotic process / SARS-CoV-2 activates/modulates innate and adaptive immune responses / signal transduction / endoplasmic reticulum / positive regulation of transcription by RNA polymerase II / protein homodimerization activity / protein-containing complex / ATP binding / identical protein binding / plasma membrane / cytoplasm / cytosol Similarity search - Function | ||||||
Biological species | HOMO SAPIENS (human) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.71 Å | ||||||
Authors | Charnley, A.K. / Convery, M.A. / Lakdawala Shah, A. / Jones, E. / Hardwicke, P. / Bridges, A. / Votta, B.J. / Gough, P.J. / Marquis, R.W. / Bertin, J. / Casillas, L. | ||||||
Citation | Journal: Bioorg.Med.Chem. / Year: 2015 Title: Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity. Authors: Charnley, A.K. / Convery, M.A. / Lakdawala Shah, A. / Jones, E. / Hardwicke, P. / Bridges, A. / Ouellette, M. / Totoritis, R. / Schwartz, B. / King, B.W. / Wisnoski, D.D. / Kang, J. / Eidam, ...Authors: Charnley, A.K. / Convery, M.A. / Lakdawala Shah, A. / Jones, E. / Hardwicke, P. / Bridges, A. / Ouellette, M. / Totoritis, R. / Schwartz, B. / King, B.W. / Wisnoski, D.D. / Kang, J. / Eidam, P.M. / Votta, B.J. / Gough, P.J. / Marquis, R.W. / Bertin, J. / Casillas, L. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 5ar7.cif.gz | 131.5 KB | Display | PDBx/mmCIF format |
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PDB format | pdb5ar7.ent.gz | 103.2 KB | Display | PDB format |
PDBx/mmJSON format | 5ar7.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 5ar7_validation.pdf.gz | 915 KB | Display | wwPDB validaton report |
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Full document | 5ar7_full_validation.pdf.gz | 920.4 KB | Display | |
Data in XML | 5ar7_validation.xml.gz | 24.2 KB | Display | |
Data in CIF | 5ar7_validation.cif.gz | 34.5 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ar/5ar7 ftp://data.pdbj.org/pub/pdb/validation_reports/ar/5ar7 | HTTPS FTP |
-Related structure data
Related structure data | 5ar2C 5ar3C 5ar4SC 5ar5C 5ar8C 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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Unit cell |
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-Components
#1: Protein | Mass: 37605.980 Da / Num. of mol.: 2 / Fragment: KINASE DOMAIN, UNP RESIDUES 1-310 Source method: isolated from a genetically manipulated source Source: (gene. exp.) HOMO SAPIENS (human) / Production host: SPODOPTERA FRUGIPERDA (fall armyworm) References: UniProt: O43353, non-specific protein-tyrosine kinase, non-specific serine/threonine protein kinase #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: 3.57 Å3/Da / Density % sol: 65.59 % / Description: NONE |
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Crystal grow | pH: 6.5 / Details: 30% PEG300, 0.1M MES PH6.5 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 1.072 |
Detector | Type: ADSC CCD / Detector: CCD / Date: Feb 8, 2009 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.072 Å / Relative weight: 1 |
Reflection | Resolution: 2.71→80 Å / Num. obs: 29605 / % possible obs: 100 % / Observed criterion σ(I): 0 / Redundancy: 4.1 % / Biso Wilson estimate: 64.96 Å2 / Rmerge(I) obs: 0.09 / Net I/σ(I): 10.2 |
Reflection shell | Resolution: 2.71→2.86 Å / Redundancy: 4.2 % / Rmerge(I) obs: 0.35 / Mean I/σ(I) obs: 3.1 / % possible all: 100 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 5AR4 Resolution: 2.71→34.13 Å / Cor.coef. Fo:Fc: 0.9368 / Cor.coef. Fo:Fc free: 0.9104 / SU R Cruickshank DPI: 0.336 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.344 / SU Rfree Blow DPI: 0.245 / SU Rfree Cruickshank DPI: 0.246 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY
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Displacement parameters | Biso mean: 57.11 Å2
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Refine analyze | Luzzati coordinate error obs: 0.314 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.71→34.13 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.71→2.81 Å / Total num. of bins used: 15
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