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- PDB-4bfq: Assembly of a triple pi-stack of ligands in the binding site of A... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4bfq | ||||||
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Title | Assembly of a triple pi-stack of ligands in the binding site of Aplysia californica acetylcholine binding protein (AChBP) | ||||||
![]() | SOLUBLE ACETYLCHOLINE RECEPTOR | ||||||
![]() | RECEPTOR / ACETYLCHOLINE BINDING PROTEIN / NICOTINIC ACETYLCHOLINE RECEPTOR / CYS-LOOP RECEPTOR / NACHR / ION CHANNEL / PI-STACKING / TRIPLE LIGAND BINDING / DRUG DESIGN | ||||||
Function / homology | ![]() acetylcholine receptor activity / acetylcholine-gated monoatomic cation-selective channel activity / response to nicotine / neuron projection / synapse / identical protein binding / membrane / metal ion binding Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Stornaiuolo, M. / De Kloe, G.E. / Rucktooa, P. / Fish, A. / van Elk, R. / Edink, E.S. / Bertrand, D. / Smit, A.B. / de Esch, I.J.P. / Sixma, T.K. | ||||||
![]() | ![]() Title: Assembly of a Pi-Pi Stack of Ligands in the Binding Site of an Acetylcholine Binding Protein Authors: Stornaiuolo, M. / De Kloe, G.E. / Rucktooa, P. / Fish, A. / van Elk, R. / Edink, E.S. / Bertrand, D. / Smit, A.B. / de Esch, I.J.P. / Sixma, T.K. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 431.6 KB | Display | ![]() |
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PDB format | ![]() | 359.6 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
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-Validation report
Summary document | ![]() | 3.8 MB | Display | ![]() |
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Full document | ![]() | 3.9 MB | Display | |
Data in XML | ![]() | 41.1 KB | Display | |
Data in CIF | ![]() | 53.9 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 2w8e 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: 24688.578 Da / Num. of mol.: 5 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() Cell: GLIAL CELL / Plasmid: PFASTBACI / Cell line (production host): SF9 / Production host: ![]() ![]() #2: Chemical | ChemComp-083 / #3: Chemical | ChemComp-GOL / | #4: Water | ChemComp-HOH / | Sequence details | SIGNAL SEQUENCE HAS BEEN REMOVED. | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.86 Å3/Da / Density % sol: 54 % / Description: NONE |
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Crystal grow | Temperature: 292 K / Method: vapor diffusion / pH: 8 Details: THE VUF9432-AC-ACHBP COMPLEX WAS FORMED BY MIXING THE PROTEIN AT 3.5 MG/ML WITH 1MM VUF9432 AND INCUBATING ON ICE FOR 1 HOUR. CRYSTALS WERE GROWN USING THE VAPOUR DIFFUSION METHOD IN A ...Details: THE VUF9432-AC-ACHBP COMPLEX WAS FORMED BY MIXING THE PROTEIN AT 3.5 MG/ML WITH 1MM VUF9432 AND INCUBATING ON ICE FOR 1 HOUR. CRYSTALS WERE GROWN USING THE VAPOUR DIFFUSION METHOD IN A SOLUTION CONSISTING OF 0.2M LISO4, 0.8M AMMONIUM SULPHATE IN MMT BUFFER (PH 8.0) AND 19 DEGREES C |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Mar 20, 2010 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9786 Å / Relative weight: 1 |
Reflection | Resolution: 2.4→43.3 Å / Num. obs: 47324 / % possible obs: 93 % / Observed criterion σ(I): 0 / Redundancy: 2.4 % / Rmerge(I) obs: 0.13 / Net I/σ(I): 5.9 |
Reflection shell | Resolution: 2.4→2.53 Å / Redundancy: 2.4 % / Rmerge(I) obs: 0.76 / Mean I/σ(I) obs: 1.8 / % possible all: 92.6 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 2W8E ![]() 2w8e Resolution: 2.4→41.26 Å / Cor.coef. Fo:Fc: 0.936 / Cor.coef. Fo:Fc free: 0.91 / SU B: 16.766 / SU ML: 0.183 / Cross valid method: THROUGHOUT / ESU R: 0.488 / ESU R Free: 0.273 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 37.833 Å2
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Refinement step | Cycle: LAST / Resolution: 2.4→41.26 Å
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Refine LS restraints |
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