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Open data
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Basic information
Entry | Database: PDB / ID: 4bic | ||||||
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Title | Crystal Structures of Ask1-inhibitor Complexes | ||||||
![]() | MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5 | ||||||
![]() | TRANSFERASE | ||||||
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 | ![]() | 118.7 KB | Display | ![]() |
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PDB format | ![]() | 90.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1.2 MB | Display | ![]() |
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Full document | ![]() | 1.2 MB | Display | |
Data in XML | ![]() | 13.1 KB | Display | |
Data in CIF | ![]() | 19.2 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 4bf2C ![]() 4bhnC ![]() 4bibC ![]() 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 on special symmetry positions |
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Components
#1: Protein | Mass: 35538.398 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 / | Sequence details | EXPRESSED SEQUENCE CONTAINS THE MUTATION T838E | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.58 Å3/Da / Density % sol: 52.35 % / Description: NONE |
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Crystal grow | pH: 6.5 Details: 18% PEG3.4K, 0.2M NA ACETATE, 0.1M BIS-TRIS PH6.5, 0.2% ISOPROPANOL |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Apr 1, 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: 2.62→40 Å / Num. obs: 24197 / % possible obs: 99.1 % / Observed criterion σ(I): 2 / Redundancy: 9.1 % / Biso Wilson estimate: 71.02 Å2 / Rmerge(I) obs: 0.06 / Net I/σ(I): 32 |
Reflection shell | Resolution: 2.62→2.67 Å / Redundancy: 10.3 % / Rmerge(I) obs: 0.39 / Mean I/σ(I) obs: 6.8 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 2CLQ Resolution: 2.62→29.84 Å / Cor.coef. Fo:Fc: 0.9341 / Cor.coef. Fo:Fc free: 0.8792 / SU R Cruickshank DPI: 0.403 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.449 / SU Rfree Blow DPI: 0.293 / SU Rfree Cruickshank DPI: 0.288
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Displacement parameters | Biso mean: 62.99 Å2
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Refine analyze | Luzzati coordinate error obs: 0.327 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.62→29.84 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.62→2.74 Å / Total num. of bins used: 12
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