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- PDB-4ubv: Structure of the 3-ketoacyl-CoA thiolase FadA5 from M. tuberculos... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4ubv | |||||||||||||||||||||||||||
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Title | Structure of the 3-ketoacyl-CoA thiolase FadA5 from M. tuberculosis with an partially acetylated cysteine in complex with acetyl-CoA and CoA | |||||||||||||||||||||||||||
![]() | Acetyl-CoA acetyltransferase FadA5 | |||||||||||||||||||||||||||
![]() | TRANSFERASE / partially acetylated degradative thiolase / acetyl-CoA / CoA | |||||||||||||||||||||||||||
Function / homology | ![]() acetyl-CoA C-acyltransferase / acetyl-CoA C-acyltransferase activity / phenylacetate catabolic process / fatty acid beta-oxidation / cholesterol catabolic process / identical protein binding Similarity search - Function | |||||||||||||||||||||||||||
Biological species | ![]() ![]() | |||||||||||||||||||||||||||
Method | ![]() ![]() ![]() | |||||||||||||||||||||||||||
![]() | Schaefer, C.M. / Kisker, C. | |||||||||||||||||||||||||||
Funding support | ![]() ![]()
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![]() | ![]() Title: FadA5 a Thiolase from Mycobacterium tuberculosis: A Steroid-Binding Pocket Reveals the Potential for Drug Development against Tuberculosis. Authors: Schaefer, C.M. / Lu, R. / Nesbitt, N.M. / Schiebel, J. / Sampson, N.S. / Kisker, C. | |||||||||||||||||||||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 319.9 KB | Display | ![]() |
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PDB format | ![]() | 258 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1.2 MB | Display | ![]() |
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Full document | ![]() | 1.3 MB | Display | |
Data in XML | ![]() | 38.1 KB | Display | |
Data in CIF | ![]() | 51.6 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 4ubtC ![]() 4ubuC ![]() 4ubwC ![]() 1u1qS 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 on special symmetry positions |
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Components
-Protein , 1 types, 2 molecules AB
#1: Protein | Mass: 42346.723 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Details: THE THIOLASE FADA5 IN COMPLEX WITH ACETYL-COA AND COA; THE THIOLASE IS PARTIALLY COVALENTLY MODIFIED AT C93 (ACETYLATED) Source: (gene. exp.) ![]() ![]() Production host: ![]() References: UniProt: I6XHI4 |
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-Non-polymers , 6 types, 306 molecules ![](data/chem/img/ACO.gif)
![](data/chem/img/COA.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/DIO.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/COA.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/DIO.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | ChemComp-ACO / | ||||||||
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#3: Chemical | #4: Chemical | #5: Chemical | ChemComp-DIO / #6: Chemical | ChemComp-GOL / #7: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.86 Å3/Da / Density % sol: 57.01 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.5 / Details: 0.1 M Mes pH 6.5, 4% 1,4-dioxane, 1.8 M (NH4)2SO4 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: May 11, 2011 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9184 Å / Relative weight: 1 |
Reflection | Resolution: 1.95→35.99 Å / Num. obs: 72009 / % possible obs: 100 % / Redundancy: 14.6 % / Rmerge(I) obs: 0.133 / Net I/σ(I): 13.8 |
Reflection shell | Resolution: 1.95→1.99 Å / Redundancy: 14.7 % / Mean I/σ(I) obs: 2.5 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 1u1q Resolution: 1.95→35.99 Å / Cor.coef. Fo:Fc: 0.935 / Cor.coef. Fo:Fc free: 0.915 / SU B: 6.58 / SU ML: 0.093 / Cross valid method: THROUGHOUT / ESU R: 0.15 / ESU R Free: 0.141 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
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Solvent computation | Solvent model: BABINET MODEL PARAMETERS FOR MASK CACLULATION | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 29.824 Å2
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Refinement step | Cycle: 1 / Resolution: 1.95→35.99 Å
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Refine LS restraints |
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