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- PDB-6ntg: Crystal Structure of Recombinant Human Acetylcholinesterase Inhib... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6ntg | |||||||||
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Title | Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-234 in Complex with Reactivator, HI-6 | |||||||||
![]() | Acetylcholinesterase![]() | |||||||||
![]() | HYDROLASE/HYDROLASE Inhibitor / ![]() ![]() | |||||||||
Function / homology | ![]() negative regulation of synaptic transmission, cholinergic / ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | |||||||||
Biological species | ![]() ![]() | |||||||||
Method | ![]() ![]() ![]() | |||||||||
![]() | Bester, S.M. / Guelta, M.A. / Height, J.J. / Pegan, S.D. | |||||||||
![]() | ![]() Title: Insights into inhibition of human acetylcholinesterase by Novichok, A-series Nerve Agents Authors: Height, J.J. / Bester, S.M. / Guelta, M.A. / Bae, S.Y. / Cheung, J. / Pegan, S.D. | |||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 234.1 KB | Display | ![]() |
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PDB format | ![]() | 185.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 6nthC ![]() 6ntkC ![]() 6ntlC ![]() 6ntmC ![]() 6ntnC ![]() 6ntoC ![]() 4ey4S 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 , 1 types, 2 molecules AB
#1: Protein | ![]() Mass: 59447.105 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() |
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-Sugars , 2 types, 5 molecules ![](data/chem/img/NAG.gif)
#2: Polysaccharide | ![]() Source method: isolated from a genetically manipulated source #4: Sugar | ![]() |
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-Non-polymers , 3 types, 498 molecules ![](data/chem/img/HI6.gif)
![](data/chem/img/L1M.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/L1M.gif)
![](data/chem/img/HOH.gif)
#3: Chemical | #5: Chemical | #6: Water | ChemComp-HOH / | ![]() |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 4.32 Å3/Da / Density % sol: 71.55 % |
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Crystal grow![]() | Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 7 Details: 15-21% PEG 3350 and 0.17- 0.21M potassium nitrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
-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: Oct 19, 2016 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.65→50 Å / Num. obs: 60792 / % possible obs: 99.7 % / Redundancy: 4.9 % / Rmerge(I) obs: 0.147 / Rpim(I) all: 0.072 / Net I/σ(I): 8.62 |
Reflection shell | Resolution: 2.65→2.7 Å / Redundancy: 4.1 % / Mean I/σ(I) obs: 2.82 / Num. unique obs: 2965 / CC1/2: 0.69 / Rpim(I) all: 0.374 / % possible all: 98.1 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: 4EY4 Resolution: 2.652→43.656 Å / SU ML: 0.32 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 22.88
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.652→43.656 Å
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Refine LS restraints |
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LS refinement shell |
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