+Open data
-Basic information
Entry | Database: PDB / ID: 1gqs | ||||||
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Title | ACETYLCHOLINESTERASE (E.C. 3.1.1.7) COMPLEXED WITH NAP | ||||||
Components | ACETYLCHOLINESTERASE | ||||||
Keywords | HYDROLASE / NEUROTRANSMITTER CLEAVAGE / ANTI-ALZHEIMER DRUG | ||||||
Function / homology | Function and homology information acetylcholine catabolic process in synaptic cleft / acetylcholinesterase / acetylcholinesterase activity / synaptic cleft / side of membrane / synapse / plasma membrane Similarity search - Function | ||||||
Biological species | TORPEDO CALIFORNICA (Pacific electric ray) | ||||||
Method | X-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 3 Å | ||||||
Authors | Bar-on, P. / Millard, C.B. / Harel, M. / Dvir, H. / Enz, A. / Sussman, J.L. / Silman, I. | ||||||
Citation | Journal: Biochemistry / Year: 2002 Title: Kinetic and Structural Studies on the Interaction of Cholinesterases with the Anti-Alzheimer Drug Rivastigmine Authors: Bar-on, P. / Millard, C.B. / Harel, M. / Dvir, H. / Enz, A. / Sussman, J.L. / Silman, I. #1: Journal: Science / Year: 1991 Title: Atomic Structure of Acetylcholinesterase from Torpedo Californica: A Prototypic Acetylcholine-Binding Protein Authors: Sussman, J.L. / Harel, M. / Frolow, F. / Oefner, C. / Goldman, A. / Toker, L. / Silman, I. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1gqs.cif.gz | 122.7 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1gqs.ent.gz | 94.2 KB | Display | PDB format |
PDBx/mmJSON format | 1gqs.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/gq/1gqs ftp://data.pdbj.org/pub/pdb/validation_reports/gq/1gqs | HTTPS FTP |
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-Related structure data
Related structure data | 1gqrC 1ace C: citing same article (ref.) S: Starting model for refinement |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
#1: Protein | Mass: 60193.977 Da / Num. of mol.: 1 / Source method: isolated from a natural source Source: (natural) TORPEDO CALIFORNICA (Pacific electric ray) Organ: ELECTRIC ORGAN / Variant: G2 FORM / Tissue: ELECTROPLAQUE / References: UniProt: P04058, acetylcholinesterase | ||||
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#2: Sugar | #3: Chemical | ChemComp-SAF / | #4: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 4.06 Å3/Da / Density % sol: 69.68 % | ||||||||||||||||||||||||
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Crystal grow | pH: 5.8 / Details: pH 5.80 | ||||||||||||||||||||||||
Crystal grow | *PLUS Temperature: 4 ℃ / Method: vapor diffusion, hanging drop | ||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ROTATING ANODE / Type: RIGAKU / Wavelength: 1.54 |
Detector | Detector: IMAGE PLATE / Date: Aug 15, 1999 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.54 Å / Relative weight: 1 |
Reflection | Resolution: 3→29.2 Å / Num. obs: 20004 / % possible obs: 99.4 % / Observed criterion σ(I): 0 / Redundancy: 5.3 % / Rmerge(I) obs: 0.16 / Net I/σ(I): 5 |
Reflection shell | Resolution: 3→3.11 Å / Rmerge(I) obs: 0.64 / Mean I/σ(I) obs: 1.4 |
Reflection | *PLUS Num. all: 20244 / Num. obs: 20097 / Num. measured all: 243327 / Rmerge(I) obs: 0.16 |
Reflection shell | *PLUS Highest resolution: 3 Å / % possible obs: 98.4 % / Rmerge(I) obs: 0.529 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 1ACE 1ace Resolution: 3→29.2 Å / Rfactor Rfree error: 0.008 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0
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Solvent computation | Solvent model: FLAT / Bsol: 41.5 Å2 / ksol: 0.349 e/Å3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 23.62 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 3→29.2 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 3→3.19 Å / Rfactor Rfree error: 0.033 / Total num. of bins used: 6
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Xplor file | Serial no: 1 / Param file: PARHCSDX.PRO / Topol file: TOPHCSDX.PRO | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS
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