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- PDB-6te5: Crystal structure of human Aldehyde dehydrogenase 1A3 in complex ... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6te5 | ||||||
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Title | Crystal structure of human Aldehyde dehydrogenase 1A3 in complex with LQ43 inhibitor compound | ||||||
![]() | Aldehyde dehydrogenase family 1 member A3 | ||||||
![]() | OXIDOREDUCTASE / Dehydrogenase isoenzyme ALDH1A3 Selective Inhibitor High grade Glioma | ||||||
Function / homology | ![]() nucleus accumbens development / optic cup morphogenesis involved in camera-type eye development / olfactory pit development / Harderian gland development / retinoic acid biosynthetic process / embryonic eye morphogenesis / retinal dehydrogenase / embryonic camera-type eye development / aldehyde dehydrogenase [NAD(P)+] activity / RA biosynthesis pathway ...nucleus accumbens development / optic cup morphogenesis involved in camera-type eye development / olfactory pit development / Harderian gland development / retinoic acid biosynthetic process / embryonic eye morphogenesis / retinal dehydrogenase / embryonic camera-type eye development / aldehyde dehydrogenase [NAD(P)+] activity / RA biosynthesis pathway / righting reflex / retinal metabolic process / aldehyde dehydrogenase (NAD+) activity / retinal dehydrogenase activity / retinol metabolic process / retinoic acid metabolic process / inner ear morphogenesis / face development / thyroid hormone binding / neuromuscular process controlling balance / NAD+ binding / locomotory behavior / protein homotetramerization / positive regulation of apoptotic process / apoptotic process / protein homodimerization activity / extracellular exosome / cytoplasm / cytosol Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Gelardi, E.L.M. / Garavaglia, S. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Imidazo[1,2- a ]pyridine Derivatives as Aldehyde Dehydrogenase Inhibitors: Novel Chemotypes to Target Glioblastoma Stem Cells. Authors: Quattrini, L. / Gelardi, E.L.M. / Coviello, V. / Sartini, S. / Ferraris, D.M. / Mori, M. / Nakano, I. / Garavaglia, S. / La Motta, 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 | ![]() | 199.7 KB | Display | ![]() |
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PDB format | ![]() | 158.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1.4 MB | Display | ![]() |
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Full document | ![]() | 1.5 MB | Display | |
Data in XML | ![]() | 41 KB | Display | |
Data in CIF | ![]() | 53.7 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 6s6wC ![]() 5fhzS C: citing same article ( S: Starting model for refinement |
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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
#1: Protein | Mass: 56177.289 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() Production host: ![]() ![]() References: UniProt: P47895, retinal dehydrogenase #2: Chemical | #3: Chemical | #4: Chemical | ChemComp-GOL / | #5: Water | ChemComp-HOH / | Has ligand of interest | Y | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.57 Å3/Da / Density % sol: 52.13 % |
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Crystal grow | Temperature: 293.15 K / Method: vapor diffusion / Details: Sodium Malonate 2.4M pH 7.0 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Diffraction source | Source: ![]() ![]() ![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Sep 30, 2018 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.967 Å / Relative weight: 1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection | Resolution: 3.25→47.956 Å / Num. all: 18856 / Num. obs: 18856 / % possible obs: 99.9 % / Redundancy: 5.6 % / Rpim(I) all: 0.076 / Rrim(I) all: 0.185 / Rsym value: 0.168 / Net I/av σ(I): 4.3 / Net I/σ(I): 8.9 / Num. measured all: 105886 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 5FHZ Resolution: 3.25→47.956 Å / Cross valid method: THROUGHOUT
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Displacement parameters | Biso max: 138.55 Å2 / Biso mean: 57.2162 Å2 / Biso min: 22.26 Å2 | ||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 3.25→47.956 Å
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