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- PDB-6o66: Structure of VX-phosphonylated hAChE in complex with oxime reacti... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6o66 | ||||||
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Title | Structure of VX-phosphonylated hAChE in complex with oxime reactivator RS-170B | ||||||
![]() | Acetylcholinesterase | ||||||
![]() | HYDROLASE / human acetylcholinesterase / VX-phosphonylated / VX-hAChE / oxime reactivator / imidazole-based oxime / RS-170B | ||||||
Function / homology | ![]() negative regulation of synaptic transmission, cholinergic / Neurotransmitter clearance / acetylcholine catabolic process in synaptic cleft / cholinesterase activity / serine hydrolase activity / acetylcholine catabolic process / acetylcholine binding / acetylcholinesterase / amyloid precursor protein metabolic process / acetylcholine receptor signaling pathway ...negative regulation of synaptic transmission, cholinergic / Neurotransmitter clearance / acetylcholine catabolic process in synaptic cleft / cholinesterase activity / serine hydrolase activity / acetylcholine catabolic process / acetylcholine binding / acetylcholinesterase / amyloid precursor protein metabolic process / acetylcholine receptor signaling pathway / osteoblast development / acetylcholinesterase activity / Synthesis of PC / basement membrane / regulation of receptor recycling / Synthesis, secretion, and deacylation of Ghrelin / side of membrane / synaptic cleft / laminin binding / collagen binding / synapse assembly / positive regulation of protein secretion / neuromuscular junction / receptor internalization / retina development in camera-type eye / nervous system development / positive regulation of cold-induced thermogenesis / amyloid-beta binding / cell adhesion / hydrolase activity / synapse / perinuclear region of cytoplasm / Golgi apparatus / cell surface / protein homodimerization activity / extracellular space / extracellular region / membrane / nucleus / plasma membrane Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Gerlits, O. / Kovalevsky, A. / Radic, Z. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Productive reorientation of a bound oxime reactivator revealed in room temperature X-ray structures of native and VX-inhibited human acetylcholinesterase. Authors: Gerlits, O. / Kong, X. / Cheng, X. / Wymore, T. / Blumenthal, D.K. / Taylor, P. / Radic, Z. / Kovalevsky, 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 | ![]() | 226 KB | Display | ![]() |
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PDB format | ![]() | 180.7 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 6o5rC ![]() 6o5sC ![]() 6o5vC ![]() 4ey4S 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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Unit cell |
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Components
#1: Protein | Mass: 60394.031 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() #2: Chemical | #3: Chemical | ChemComp-GOL / #4: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 4.85 Å3/Da / Density % sol: 74.63 % |
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Crystal grow | Temperature: 283 K / Method: vapor diffusion, sitting drop Details: 10 mM sodium citrate, 100 mM HEPES, pH 7, and 6-8 % PEG6000 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS3 X 6M / Detector: PIXEL / Date: Apr 12, 2016 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97 Å / Relative weight: 1 |
Reflection | Resolution: 2.45→40 Å / Num. obs: 73508 / % possible obs: 93.2 % / Redundancy: 1.8 % / Rmerge(I) obs: 0.04 / Net I/σ(I): 12.1 |
Reflection shell | Resolution: 2.45→2.54 Å / Rmerge(I) obs: 0.585 / Num. unique obs: 7714 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 4EY4 Resolution: 2.452→38.832 Å / SU ML: 0.31 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 25.25
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.452→38.832 Å
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Refine LS restraints |
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LS refinement shell |
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