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- PDB-6deo: Crystal structure of Candida albicans acetohydroxyacid synthase i... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6deo | ||||||
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Title | Crystal structure of Candida albicans acetohydroxyacid synthase in complex with the herbicide iodomuron methyl | ||||||
![]() | Acetolactate synthase | ||||||
![]() | transferase/transferase inhibitor / AHAS / acetohydroxyacid synthase / acetolactate synthase / herbicide / thiamin diphosphate / FAD / transferase / transferase-transferase inhibitor complex | ||||||
Function / homology | ![]() acetolactate synthase / acetolactate synthase complex / acetolactate synthase activity / valine biosynthetic process / isoleucine biosynthetic process / thiamine pyrophosphate binding / amino acid biosynthetic process / flavin adenine dinucleotide binding / magnesium ion binding / mitochondrion Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Garcia, M.D. / Guddat, L.W. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Commercial AHAS-inhibiting herbicides are promising drug leads for the treatment of human fungal pathogenic infections. Authors: Garcia, M.D. / Chua, S.M.H. / Low, Y.S. / Lee, Y.T. / Agnew-Francis, K. / Wang, J.G. / Nouwens, A. / Lonhienne, T. / Williams, C.M. / Fraser, J.A. / Guddat, L.W. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 279.1 KB | Display | ![]() |
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PDB format | ![]() | 219.2 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1.3 MB | Display | ![]() |
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Full document | ![]() | 1.3 MB | Display | |
Data in XML | ![]() | 29.4 KB | Display | |
Data in CIF | ![]() | 45 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 6dekSC ![]() 6delC ![]() 6demC ![]() 6denC ![]() 6depC ![]() 6deqC ![]() 6derC ![]() 6desC 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, 1 molecules A
#1: Protein | Mass: 74315.367 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() Strain: SC5314 / ATCC MYA-2876 / Gene: ILV2, orf19.1613, CAALFM_C302320WA / Plasmid: pET30a(+) / Production host: ![]() ![]() |
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-Non-polymers , 7 types, 576 molecules ![](data/chem/img/FAD.gif)
![](data/chem/img/K.gif)
![](data/chem/img/MG.gif)
![](data/chem/img/TP9.gif)
![](data/chem/img/H4V.gif)
![](data/chem/img/CO2.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/K.gif)
![](data/chem/img/MG.gif)
![](data/chem/img/TP9.gif)
![](data/chem/img/H4V.gif)
![](data/chem/img/CO2.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | ChemComp-FAD / |
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#3: Chemical | ChemComp-K / |
#4: Chemical | ChemComp-MG / |
#5: Chemical | ChemComp-TP9 / ( |
#6: Chemical | ChemComp-H4V / |
#7: Chemical | ChemComp-CO2 / |
#8: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 5.37 Å3/Da / Density % sol: 77 % |
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Crystal grow | Temperature: 290 K / Method: vapor diffusion, hanging drop Details: 1 mM FAD, 1 mM ThDP, 5 mM MgCl2, 5 mM DTT, 3 mM sodium pyruvate, 1 M Na/K tartrate, 0.1 M CHES, and 0.2 M ammonium sulfate, 1 mM iodomuron methyl PH range: 9.4-9.8 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 210r / Detector: CCD / Date: Mar 19, 2016 |
Radiation | Monochromator: SI(III) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9537 Å / Relative weight: 1 |
Reflection | Resolution: 1.97→48.06 Å / Num. obs: 111772 / % possible obs: 99.8 % / Redundancy: 22 % / Rmerge(I) obs: 0.096 / Rpim(I) all: 0.03 / Rrim(I) all: 0.101 / Net I/σ(I): 19.7 |
Reflection shell | Resolution: 1.97→2 Å / Redundancy: 20.7 % / Rmerge(I) obs: 0.776 / Mean I/σ(I) obs: 3.2 / Num. unique obs: 5263 / Rpim(I) all: 0.245 / Rrim(I) all: 0.814 / % possible all: 96.3 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 6DEK Resolution: 1.971→46.532 Å / SU ML: 0.13 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 17.27 / 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.971→46.532 Å
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Refine LS restraints |
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LS refinement shell |
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Refinement TLS params. | Method: refined / Origin x: 67.3567 Å / Origin y: 71.4622 Å / Origin z: 75.6223 Å
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Refinement TLS group | Selection details: all |