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- PDB-6zje: Crystal structure of human adenylate kinase 3, AK3, in complex wi... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6zje | ||||||
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Title | Crystal structure of human adenylate kinase 3, AK3, in complex with inhibitor Ap5A | ||||||
![]() | GTP:AMP phosphotransferase AK3, mitochondrial | ||||||
![]() | TRANSFERASE / GTP:AMP PHOSPHOTRANSFERASE / Ap5A | ||||||
Function / homology | ![]() UTP metabolic process / ITP metabolic process / nucleoside-triphosphate-adenylate kinase / nucleoside triphosphate adenylate kinase activity / AMP metabolic process / ADP biosynthetic process / nucleoside triphosphate biosynthetic process / GTP metabolic process / blood coagulation / Factors involved in megakaryocyte development and platelet production ...UTP metabolic process / ITP metabolic process / nucleoside-triphosphate-adenylate kinase / nucleoside triphosphate adenylate kinase activity / AMP metabolic process / ADP biosynthetic process / nucleoside triphosphate biosynthetic process / GTP metabolic process / blood coagulation / Factors involved in megakaryocyte development and platelet production / mitochondrial matrix / phosphorylation / GTP binding / mitochondrion / ATP binding / cytoplasm Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Grundstrom, C. / Rogne, P. / Wolf-Watz, M. / Sauer-Eriksson, A.E. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Structural Basis for GTP versus ATP Selectivity in the NMP Kinase AK3. Authors: Rogne, P. / Dulko-Smith, B. / Goodman, J. / Rosselin, M. / Grundstrom, C. / Hedberg, C. / Nam, K. / Sauer-Eriksson, A.E. / Wolf-Watz, M. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 121.5 KB | Display | ![]() |
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PDB format | ![]() | 92.6 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 984.4 KB | Display | ![]() |
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Full document | ![]() | 987.5 KB | Display | |
Data in XML | ![]() | 14.4 KB | Display | |
Data in CIF | ![]() | 21.9 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 6zjbC ![]() 6zjdC ![]() 1zd8S 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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1 |
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Unit cell |
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Components
-Protein , 1 types, 1 molecules A
#1: Protein | Mass: 25599.391 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() References: UniProt: Q9UIJ7, nucleoside-triphosphate-adenylate kinase |
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-Non-polymers , 5 types, 313 molecules ![](data/chem/img/AP5.gif)
![](data/chem/img/CL.gif)
![](data/chem/img/NA.gif)
![](data/chem/img/MG.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/CL.gif)
![](data/chem/img/NA.gif)
![](data/chem/img/MG.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | ChemComp-AP5 / | ||||||
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#3: Chemical | #4: Chemical | ChemComp-NA / | #5: Chemical | ChemComp-MG / | #6: Water | ChemComp-HOH / | |
-Details
Has ligand of interest | Y |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.49 Å3/Da / Density % sol: 50.66 % |
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Crystal grow | Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 8 Details: Purified hAK3 was dialyzed against 30 mM MOPS buffer with 50 mM NaCl pH 7.0 and concentrated to 15-20 mg per ml. The resevoir contained 0.2 M CaCl2, 0.1 M Tris pH 8.0 and 20% PEG 6000. Drop ...Details: Purified hAK3 was dialyzed against 30 mM MOPS buffer with 50 mM NaCl pH 7.0 and concentrated to 15-20 mg per ml. The resevoir contained 0.2 M CaCl2, 0.1 M Tris pH 8.0 and 20% PEG 6000. Drop size 1 plus 1 microliter. Cryo protection 30% PEG 6000 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Oct 24, 2018 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.873 Å / Relative weight: 1 |
Reflection | Resolution: 1.48→42.72 Å / Num. obs: 39892 / % possible obs: 95.1 % / Redundancy: 6 % / CC1/2: 0.999 / Rmerge(I) obs: 0.05 / Rpim(I) all: 0.033 / Net I/σ(I): 14.9 |
Reflection shell | Resolution: 1.48→1.53 Å / Redundancy: 4.3 % / Rmerge(I) obs: 0.852 / Mean I/σ(I) obs: 1.3 / Num. unique obs: 3174 / CC1/2: 0.521 / Rpim(I) all: 0.707 / % possible all: 76.1 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 1zd8 Resolution: 1.48→40.624 Å / SU ML: 0.15 / Cross valid method: THROUGHOUT / σ(F): 1.38 / Phase error: 19.29 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 106.64 Å2 / Biso mean: 30.4604 Å2 / Biso min: 15.27 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 1.48→40.624 Å
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0
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