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- PDB-6des: Crystal structure of Candida albicans acetohydroxyacid synthase i... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6des | ||||||
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Title | Crystal structure of Candida albicans acetohydroxyacid synthase in complex with the herbicide propoxycarbazone | ||||||
![]() | Acetolactate synthase![]() | ||||||
![]() | transferase/transferase inhibitor / AHAS / ![]() ![]() ![]() ![]() ![]() | ||||||
Function / homology | ![]() ![]() ![]() ![]() ![]() ![]() ![]() 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 | ![]() | 284.6 KB | Display | ![]() |
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PDB format | ![]() | 223.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 6dekSC ![]() 6delC ![]() 6demC ![]() 6denC ![]() 6deoC ![]() 6depC ![]() 6deqC ![]() 6derC 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 / Production host: ![]() ![]() ![]() ![]() |
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-Non-polymers , 6 types, 532 molecules ![](data/chem/img/FAD.gif)
![](data/chem/img/K.gif)
![](data/chem/img/MG.gif)
![](data/chem/img/6R4.gif)
![](data/chem/img/TZD.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/K.gif)
![](data/chem/img/MG.gif)
![](data/chem/img/6R4.gif)
![](data/chem/img/TZD.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-6R4 / |
#6: Chemical | ChemComp-TZD / |
#7: Water | ChemComp-HOH / ![]() |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 5.3 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 propoxycarbazone 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: Apr 8, 2016 |
Radiation | Monochromator: SI(III) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.4→48.27 Å / Num. obs: 63279 / % possible obs: 99.9 % / Redundancy: 21.9 % / Rmerge(I) obs: 0.149 / Rpim(I) all: 0.032 / Net I/σ(I): 26.1 |
Reflection shell | Resolution: 2.4→2.46 Å / Redundancy: 21.6 % / Rmerge(I) obs: 0.871 / Mean I/σ(I) obs: 3 / Num. unique obs: 4339 / Rpim(I) all: 0.317 / % possible all: 98.5 |
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Processing
Software |
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Refinement | Method to determine structure![]() ![]() Starting model: 6DEK Resolution: 2.402→46.686 Å / SU ML: 0.18 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 16.73
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.402→46.686 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: 28.5131 Å / Origin y: 94.5441 Å / Origin z: 130.8955 Å
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Refinement TLS group | Selection details: all |