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- PDB-1i58: STRUCTURE OF THE HISTIDINE KINASE CHEA ATP-BINDING DOMAIN IN COMP... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1i58 | ||||||
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Title | STRUCTURE OF THE HISTIDINE KINASE CHEA ATP-BINDING DOMAIN IN COMPLEX WITH ATP ANALOG ADPCP AND MAGNESIUM | ||||||
![]() | CHEMOTAXIS PROTEIN CHEA | ||||||
![]() | SIGNALING PROTEIN / TRANSFERASE / beta-alpha sandwich | ||||||
Function / homology | ![]() histidine kinase / phosphorelay sensor kinase activity / chemotaxis / protein domain specific binding / ATP binding / cytoplasm Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Bilwes, A.M. / Quezada, C.M. / Croal, L.R. / Crane, B.R. / Simon, M.I. | ||||||
![]() | ![]() Title: Nucleotide binding by the histidine kinase CheA. Authors: Bilwes, A.M. / Quezada, C.M. / Croal, L.R. / Crane, B.R. / Simon, M.I. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 91.1 KB | Display | ![]() |
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PDB format | ![]() | 67.3 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1.1 MB | Display | ![]() |
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Full document | ![]() | 1.1 MB | Display | |
Data in XML | ![]() | 19.6 KB | Display | |
Data in CIF | ![]() | 27.3 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 1i59C ![]() 1i5aC ![]() 1i5bC ![]() 1i5cC ![]() 1i5dC ![]() 1b3qS S: Starting model for refinement C: citing same article ( |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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Unit cell |
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Components
-Protein , 1 types, 2 molecules AB
#1: Protein | Mass: 21079.270 Da / Num. of mol.: 2 / Fragment: DOMAIN P4 / Mutation: R354H, I353S, K352G Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() References: UniProt: Q56310, Transferases; Transferring phosphorus-containing groups; Phosphotransferases with a nitrogenous group as acceptor |
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-Non-polymers , 5 types, 253 molecules ![](data/chem/img/ACT.gif)
![](data/chem/img/MG.gif)
![](data/chem/img/ACP.gif)
![](data/chem/img/ADP.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/MG.gif)
![](data/chem/img/ACP.gif)
![](data/chem/img/ADP.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | #3: Chemical | ChemComp-MG / | #4: Chemical | ChemComp-ACP / | #5: Chemical | ChemComp-ADP / | #6: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 5 Details: PEG 8000 33-36% Ammonium acetate 0.8 M sodium acetate 0.085 M pH 4.5. VAPOR DIFFUSION, HANGING DROP at 293 K | ||||||||||||||||||||||||||||||||||||||||||
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Crystal grow | *PLUS Temperature: 25 ℃ / pH: 4.5 / Method: vapor diffusion | ||||||||||||||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 4 / Detector: CCD / Date: May 8, 2000 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.03 Å / Relative weight: 1 |
Reflection | Resolution: 1.6→20 Å / Num. all: 38000 / Num. obs: 38000 / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 1 % / Biso Wilson estimate: 19 Å2 / Rmerge(I) obs: 0.045 / Net I/σ(I): 22 |
Reflection shell | Resolution: 1.6→1.66 Å / Redundancy: 1 % / Rmerge(I) obs: 0.355 / Mean I/σ(I) obs: 3 / % possible all: 97 |
Reflection | *PLUS % possible obs: 98 % |
Reflection shell | *PLUS % possible obs: 97 % / Mean I/σ(I) obs: 3 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB entry 1B3Q Resolution: 1.6→19.84 Å / Rfactor Rfree error: 0.004 / Data cutoff high absF: 30531988.86 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / Stereochemistry target values: Engh & Huber
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 54.43 Å2 / ksol: 0.363 e/Å3 | ||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 23.5 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 1.6→19.84 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.6→1.66 Å / Rfactor Rfree error: 0.018 / Total num. of bins used: 10
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Xplor file |
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Software | *PLUS Name: CNS / Version: 1 / Classification: refinement | ||||||||||||||||||||||||||||||||||||||||
Refinement | *PLUS σ(F): 0 / % reflection Rfree: 10 % / Rfactor obs: 0.221 / Rfactor Rfree: 0.259 | ||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS Biso mean: 23.5 Å2 | ||||||||||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS
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LS refinement shell | *PLUS Rfactor Rfree: 0.331 / % reflection Rfree: 11 % / Rfactor Rwork: 0.313 |