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Open data
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Basic information
Entry | Database: PDB / ID: 4bhn | ||||||
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Title | Crystal Structures of Ask1-inhibitor Complexes | ||||||
![]() | MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5 | ||||||
![]() | TRANSFERASE / STRUCTURE BASED DESIGN | ||||||
Function / homology | ![]() cellular response to reactive nitrogen species / neuron intrinsic apoptotic signaling pathway in response to oxidative stress / IRE1-TRAF2-ASK1 complex / protein kinase complex / mitogen-activated protein kinase kinase kinase / programmed necrotic cell death / JUN kinase kinase kinase activity / endothelial cell apoptotic process / positive regulation of p38MAPK cascade / intrinsic apoptotic signaling pathway in response to oxidative stress ...cellular response to reactive nitrogen species / neuron intrinsic apoptotic signaling pathway in response to oxidative stress / IRE1-TRAF2-ASK1 complex / protein kinase complex / mitogen-activated protein kinase kinase kinase / programmed necrotic cell death / JUN kinase kinase kinase activity / endothelial cell apoptotic process / positive regulation of p38MAPK cascade / intrinsic apoptotic signaling pathway in response to oxidative stress / positive regulation of cardiac muscle cell apoptotic process / p38MAPK cascade / positive regulation of cysteine-type endopeptidase activity involved in apoptotic process / MAP kinase kinase kinase activity / intrinsic apoptotic signaling pathway in response to endoplasmic reticulum stress / positive regulation of protein kinase activity / positive regulation of myoblast differentiation / stress-activated MAPK cascade / positive regulation of JUN kinase activity / JNK cascade / positive regulation of vascular associated smooth muscle cell proliferation / cellular response to amino acid starvation / response to endoplasmic reticulum stress / response to ischemia / apoptotic signaling pathway / positive regulation of JNK cascade / cellular response to hydrogen peroxide / MAPK cascade / cellular senescence / cellular response to tumor necrosis factor / protein phosphatase binding / Oxidative Stress Induced Senescence / neuron apoptotic process / protein kinase activity / positive regulation of apoptotic process / protein domain specific binding / external side of plasma membrane / protein phosphorylation / innate immune response / protein serine kinase activity / protein serine/threonine kinase activity / protein kinase binding / positive regulation of DNA-templated transcription / magnesium ion binding / protein homodimerization activity / protein-containing complex / ATP binding / identical protein binding / cytoplasm / cytosol Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Singh, O. / Shillings, A. / Craggs, P. / Wall, I. / Rowland, P. / Skarzynski, T. / Hobbs, C.I. / Hardwick, P. / Tanner, R. / Blunt, M. ...Singh, O. / Shillings, A. / Craggs, P. / Wall, I. / Rowland, P. / Skarzynski, T. / Hobbs, C.I. / Hardwick, P. / Tanner, R. / Blunt, M. / Witty, D.R. / Smith, K.J. | ||||||
![]() | ![]() Title: Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design. Authors: Singh, O. / Shillings, A. / Craggs, P. / Wall, I. / Rowland, P. / Skarzynski, T. / Hobbs, C.I. / Hardwick, P. / Tanner, R. / Blunt, M. / Witty, D.R. / Smith, K.J. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 121.7 KB | Display | ![]() |
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PDB format | ![]() | 92.7 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 838.8 KB | Display | ![]() |
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Full document | ![]() | 843.5 KB | Display | |
Data in XML | ![]() | 22.5 KB | Display | |
Data in CIF | ![]() | 31.8 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 4bf2C ![]() 4bibC ![]() 4bicC ![]() 4bidC ![]() 4bieC ![]() 2clqS 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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1 | ![]()
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2 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 37518.453 Da / Num. of mol.: 2 / Fragment: KINASE DOMAIN, RESIDUES 660-977 / Mutation: YES Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() References: UniProt: Q99683, mitogen-activated protein kinase kinase kinase #2: Chemical | #3: Chemical | #4: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.45 Å3/Da / Density % sol: 49.75 % / Description: NONE |
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Crystal grow | pH: 6.5 Details: 18% PEG3.4K, 0.2M NA ACETATE, 0.1M BIS-TRIS BUFFER PH6.5, 0.2% ISOPROPANOL |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC CCD / Detector: CCD / Date: Dec 11, 2008 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.979 Å / Relative weight: 1 |
Reflection | Resolution: 2.3→40 Å / Num. obs: 33093 / % possible obs: 94.7 % / Observed criterion σ(I): 15.3 / Redundancy: 2.8 % / Biso Wilson estimate: 51.42 Å2 / Rmerge(I) obs: 0.1 / Net I/σ(I): 15.3 |
Reflection shell | Resolution: 2.3→2.34 Å / Redundancy: 2.9 % / Rmerge(I) obs: 0.41 / Mean I/σ(I) obs: 2.4 / % possible all: 96.5 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 2CLQ Resolution: 2.3→31.2 Å / Cor.coef. Fo:Fc: 0.9393 / Cor.coef. Fo:Fc free: 0.9054 / SU R Cruickshank DPI: 0.237 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.257 / SU Rfree Blow DPI: 0.203 / SU Rfree Cruickshank DPI: 0.198 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY
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Displacement parameters | Biso mean: 49.97 Å2
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Refine analyze | Luzzati coordinate error obs: 0.288 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.3→31.2 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.3→2.37 Å / Total num. of bins used: 17
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