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- PDB-6h12: Crystal structure of TcACHE complexed to 1-(6-Oxo-1,2,3,4,6,10b-h... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6h12 | ||||||
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Title | Crystal structure of TcACHE complexed to 1-(6-Oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)-3-(4-(((1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)methyl)pyridin-2-yl)urea | ||||||
![]() | Acetylcholinesterase | ||||||
![]() | HYDROLASE / complex / inhibitor / alzheimer / acetylcholinesterase / multi-target-directed ligands / MTDL | ||||||
Function / homology | ![]() acetylcholine catabolic process in synaptic cleft / acetylcholinesterase / acetylcholinesterase activity / choline metabolic process / side of membrane / synaptic cleft / synapse / extracellular space / plasma membrane Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Coquelle, N. / Colletier, J.P. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Design, biological evaluation and X-ray crystallography of nanomolar multifunctional ligands targeting simultaneously acetylcholinesterase and glycogen synthase kinase-3. Authors: Oukoloff, K. / Coquelle, N. / Bartolini, M. / Naldi, M. / Le Guevel, R. / Bach, S. / Josselin, B. / Ruchaud, S. / Catto, M. / Pisani, L. / Denora, N. / Iacobazzi, R.M. / Silman, I. / ...Authors: Oukoloff, K. / Coquelle, N. / Bartolini, M. / Naldi, M. / Le Guevel, R. / Bach, S. / Josselin, B. / Ruchaud, S. / Catto, M. / Pisani, L. / Denora, N. / Iacobazzi, R.M. / Silman, I. / Sussman, J.L. / Buron, F. / Colletier, J.P. / Jean, L. / Routier, S. / Renard, P.Y. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 254.4 KB | Display | ![]() |
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PDB format | ![]() | 202.9 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1.1 MB | Display | ![]() |
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Full document | ![]() | 1.1 MB | Display | |
Data in XML | ![]() | 51.6 KB | Display | |
Data in CIF | ![]() | 73.8 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 6h13C ![]() 6h14C ![]() 2xi4S 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 / Sugars , 2 types, 7 molecules AB![](data/chem/img/NAG.gif)
![](data/chem/img/NAG.gif)
#1: Protein | Mass: 63763.965 Da / Num. of mol.: 2 / Source method: isolated from a natural source Source: (natural) ![]() ![]() References: UniProt: P04058, acetylcholinesterase #8: Sugar | ChemComp-NAG / |
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-Non-polymers , 9 types, 787 molecules ![](data/chem/img/MES.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/PGE.gif)
![](data/chem/img/EDO.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/PEG.gif)
![](data/chem/img/CL.gif)
![](data/chem/img/FJK.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/PGE.gif)
![](data/chem/img/EDO.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/PEG.gif)
![](data/chem/img/CL.gif)
![](data/chem/img/FJK.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | ChemComp-MES / #3: Chemical | #4: Chemical | #5: Chemical | ChemComp-EDO / #6: Chemical | #7: Chemical | ChemComp-PEG / #9: Chemical | ChemComp-CL / #10: Chemical | #11: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.72 Å3/Da / Density % sol: 54.79 % |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 6 / Details: 30% PEG 200/50 mM MES pH 6.0 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Dec 8, 2013 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.8726 Å / Relative weight: 1 |
Reflection | Resolution: 2.2→19.84 Å / Num. obs: 73534 / % possible obs: 99.63 % / Redundancy: 5.7 % / CC1/2: 0.999 / Rmerge(I) obs: 0.092 / Net I/σ(I): 13.6 |
Reflection shell | Resolution: 2.2→2.26 Å / Redundancy: 6.3 % / Rmerge(I) obs: 0.587 / Mean I/σ(I) obs: 2.8 / Num. unique obs: 3584 / CC1/2: 0.995 / % possible all: 99.78 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 2xi4 Resolution: 2.2→19.84 Å / SU ML: 0.2 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 22.97
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.2→19.84 Å
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Refine LS restraints |
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LS refinement shell |
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