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- PDB-7awg: Crystal structure of human butyrylcholinesterase in complex with ... -
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Open data
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Basic information
Entry | Database: PDB / ID: 7awg | ||||||
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Title | Crystal structure of human butyrylcholinesterase in complex with (2-((1-(benzenesulfonyl)-1H-indol-4-yl)oxy)ethyl)(benzyl)amine | ||||||
![]() | Cholinesterase![]() | ||||||
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Function / homology | ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Brazzolotto, X. / Wichur, T. / Wieckowska, A. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Development and crystallography-aided SAR studies of multifunctional BuChE inhibitors and 5-HT 6 R antagonists with beta-amyloid anti-aggregation properties. Authors: Wichur, T. / Godyn, J. / Goral, I. / Latacz, G. / Bucki, A. / Siwek, A. / Gluch-Lutwin, M. / Mordyl, B. / Sniecikowska, J. / Walczak, M. / Knez, D. / Jukic, M. / Salat, K. / Gobec, S. / ...Authors: Wichur, T. / Godyn, J. / Goral, I. / Latacz, G. / Bucki, A. / Siwek, A. / Gluch-Lutwin, M. / Mordyl, B. / Sniecikowska, J. / Walczak, M. / Knez, D. / Jukic, M. / Salat, K. / Gobec, S. / Kolaczkowski, M. / Malawska, B. / Brazzolotto, X. / Wieckowska, A. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 283.6 KB | Display | ![]() |
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PDB format | ![]() | 191.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 7awhC ![]() 7awiC ![]() 1p0iS 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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Unit cell |
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Components
-Protein , 1 types, 1 molecules A
#1: Protein | ![]() Mass: 59713.512 Da / Num. of mol.: 1 Mutation: N17Q, N455Q, N481Q, N486Q mutations compared to mature wild type sequence to avoid too much N-glycozylation. Numeration on the maturated enzyme (devoid of the signal peptide) and 530STOP ...Mutation: N17Q, N455Q, N481Q, N486Q mutations compared to mature wild type sequence to avoid too much N-glycozylation. Numeration on the maturated enzyme (devoid of the signal peptide) and 530STOP (recombinant devoir of the C-terminal part. Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() |
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-Sugars , 4 types, 7 molecules ![](data/chem/img/NAG.gif)
![](data/chem/img/SIA.gif)
![](data/chem/img/SIA.gif)
#2: Polysaccharide | alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose![]() Source method: isolated from a genetically manipulated source | ||||
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#3: Polysaccharide | ![]() Source method: isolated from a genetically manipulated source #4: Sugar | ![]() #7: Sugar | ChemComp-SIA / | ![]() |
-Non-polymers , 6 types, 261 molecules ![](data/chem/img/DMS.gif)
![](data/chem/img/S6Q.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/MES.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/S6Q.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/MES.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/HOH.gif)
#5: Chemical | ![]() #6: Chemical | ChemComp-S6Q / ~{ | #8: Chemical | ![]() #9: Chemical | ChemComp-MES / | ![]() #10: Chemical | ChemComp-GOL / ![]() #11: Water | ChemComp-HOH / | ![]() |
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-Details
Has ligand of interest | Y |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.2 Å3/Da / Density % sol: 61.58 % |
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Crystal grow![]() | Temperature: 293 K / Method: vapor diffusion, hanging drop / Details: Ammonium sulfate |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Jul 13, 2018 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2→48.85 Å / Num. obs: 52489 / % possible obs: 99.93 % / Redundancy: 8.3 % / Biso Wilson estimate: 36.08 Å2 / CC1/2: 1 / CC star: 1 / Rmerge(I) obs: 0.06085 / Rpim(I) all: 0.02226 / Rrim(I) all: 0.06492 / Net I/σ(I): 21.39 |
Reflection shell | Resolution: 2→2.071 Å / Redundancy: 8 % / Rmerge(I) obs: 0.8328 / Mean I/σ(I) obs: 2.49 / Num. unique obs: 5171 / CC1/2: 0.798 / CC star: 0.942 / Rpim(I) all: 0.3113 / Rrim(I) all: 0.8904 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: 1p0i Resolution: 2→48.85 Å / SU ML: 0.1891 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 19.4548 Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2 Details: modelisation of alternate position of a loop that moves upon ligand binding
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 43.63 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2→48.85 Å
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Refine LS restraints |
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LS refinement shell |
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION
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Refinement TLS group | Refine-ID: X-RAY DIFFRACTION / Auth asym-ID: A / Label asym-ID: A
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