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Yorodumi- PDB-4r5g: Crystal structure of the DnaK C-terminus with the inhibitor PET-16 -
+Open data
-Basic information
Entry | Database: PDB / ID: 4r5g | ||||||
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Title | Crystal structure of the DnaK C-terminus with the inhibitor PET-16 | ||||||
Components | Chaperone protein DnaK | ||||||
Keywords | Chaperone/Chaperone inhibitor / Helical bundle / beta sheets / Chaperone / HSP70/DnaK inhibitors / membrane / Chaperone-Chaperone inhibitor complex | ||||||
Function / homology | Function and homology information stress response to copper ion / sigma factor antagonist activity / chaperone cofactor-dependent protein refolding / protein unfolding / cellular response to unfolded protein / inclusion body / protein folding chaperone / heat shock protein binding / ADP binding / ATP-dependent protein folding chaperone ...stress response to copper ion / sigma factor antagonist activity / chaperone cofactor-dependent protein refolding / protein unfolding / cellular response to unfolded protein / inclusion body / protein folding chaperone / heat shock protein binding / ADP binding / ATP-dependent protein folding chaperone / unfolded protein binding / response to heat / protein-folding chaperone binding / protein refolding / protein-containing complex assembly / DNA replication / ATP hydrolysis activity / protein-containing complex / zinc ion binding / ATP binding / membrane / plasma membrane / cytosol / cytoplasm Similarity search - Function | ||||||
Biological species | Escherichia coli (E. coli) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.4501 Å | ||||||
Authors | Leu, J.I. / Zhang, P. / Murphy, M.E. / Marmorstein, R. / George, D.L. | ||||||
Citation | Journal: Acs Chem.Biol. / Year: 2014 Title: Structural Basis for the Inhibition of HSP70 and DnaK Chaperones by Small-Molecule Targeting of a C-Terminal Allosteric Pocket. Authors: Leu, J.I. / Zhang, P. / Murphy, M.E. / Marmorstein, R. / George, D.L. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 4r5g.cif.gz | 87.8 KB | Display | PDBx/mmCIF format |
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PDB format | pdb4r5g.ent.gz | 63.9 KB | Display | PDB format |
PDBx/mmJSON format | 4r5g.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/r5/4r5g ftp://data.pdbj.org/pub/pdb/validation_reports/r5/4r5g | HTTPS FTP |
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-Related structure data
Related structure data | 4r5iC 4r5jC 4r5kC 4r5lC 1dkyS S: Starting model for refinement C: citing same article (ref.) |
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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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Unit cell |
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Details | Authors have confirmed dimer by IDT but do not know the proper assembly |
-Components
#1: Protein | Mass: 25237.375 Da / Num. of mol.: 2 / Fragment: C-terminus of DnaK Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K12 / Gene: dnaK, groP, grpF, seg, b0014, JW0013 / Production host: Escherichia coli (E. coli) / References: UniProt: P0A6Y8 #2: Chemical | ChemComp-3JE / | #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: 2.86 Å3/Da / Density % sol: 56.92 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 5.5 Details: 1.8M ammonium sulfate, 0.1M Bis-Tris pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: NSLS / Beamline: X25 / Wavelength: 1.1 Å |
Detector | Type: ADSC QUANTUM 315 / Detector: CCD / Date: Feb 1, 2013 |
Radiation | Monochromator: Double silicon(111) crystal monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.1 Å / Relative weight: 1 |
Reflection | Resolution: 3.45→45 Å / Num. all: 8306 / Num. obs: 8281 / % possible obs: 99.7 % / Observed criterion σ(F): 1 / Observed criterion σ(I): 1 / Redundancy: 5 % / Rmerge(I) obs: 0.099 / Net I/σ(I): 15 |
Reflection shell | Resolution: 3.45→3.57 Å / Redundancy: 5.3 % / Rmerge(I) obs: 0.49 / Mean I/σ(I) obs: 2.5 / % possible all: 99.9 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 1DKY Resolution: 3.4501→43.509 Å / SU ML: 0.53 / σ(F): 1.35 / Phase error: 35.79 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.8 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL | ||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 3.4501→43.509 Å
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Refine LS restraints |
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LS refinement shell |
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