5FKJ
Crystal structure of mouse acetylcholinesterase in complex with C-547, an alkyl ammonium derivative of 6-methyl uracil
- PDB DOI: https://doi.org/10.2210/pdb5FKJ/pdb
- Classification: HYDROLASE
- Organism(s): Mus musculus
- Expression System: Cricetulus griseus
- Mutation(s): No 
- Deposited: 2015-10-16 Released: 2016-03-16 
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 3.13 Å
- R-Value Free: 0.249 
- R-Value Work: 0.207 
- R-Value Observed: 0.208 
This is version 1.4 of the entry. See complete history. 
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
---|---|---|---|---|---|
Molecule | Chains | Sequence Length | Organism | Details | Image |
ACETYLCHOLINESTERASE | 543 | Mus musculus | Mutation(s): 0  EC: 3.1.1.7 | ||
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P21836 (Mus musculus) Explore P21836  Go to UniProtKB:  P21836 | |||||
IMPC:  MGI:87876 | |||||
Entity Groups   | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Group | P21836 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
Ligands 4 Unique | |||||
---|---|---|---|---|---|
ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
G0W Query on G0W | E [auth A], JA [auth D], P [auth B], X [auth C] | 1,3-BIS[5(DIETHYL-O-NITROBENZYLAMMONIUM)PENTYL]-6-METHYLURACIL C37 H56 N6 O6 WLTAFWKKNBLBHO-UHFFFAOYSA-N | |||
NAG Query on NAG | F [auth A] KA [auth D] LA [auth D] Q [auth B] R [auth B] | 2-acetamido-2-deoxy-beta-D-glucopyranose C8 H15 N O6 OVRNDRQMDRJTHS-FMDGEEDCSA-N | |||
SO4 Query on SO4 | IA [auth C], SA [auth D], W [auth B] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L | |||
CL Query on CL | AA [auth C] BA [auth C] CA [auth C] DA [auth C] EA [auth C] | CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 3.13 Å
- R-Value Free: 0.249 
- R-Value Work: 0.207 
- R-Value Observed: 0.208 
- Space Group: P 21 21 21
Unit Cell:
Length ( Å ) | Angle ( ˚ ) |
---|---|
a = 137.15 | α = 90 |
b = 175.45 | β = 90 |
c = 224.4 | γ = 90 |
Software Name | Purpose |
---|---|
PHENIX | refinement |
XDS | data reduction |
XSCALE | data scaling |
MOLREP | phasing |
Entry History 
Deposition Data
- Released Date: 2016-03-16  Deposition Author(s): Nachon, F., Villard-Wandhammer, M., Petrov, K., Masson, P.
Revision History (Full details and data files)
- Version 1.0: 2016-03-16
Type: Initial release - Version 1.1: 2016-05-11
Changes: Database references - Version 1.2: 2017-08-09
Changes: Data collection - Version 1.3: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Data collection, Derived calculations, Other, Structure summary - Version 1.4: 2024-01-10
Changes: Data collection, Database references, Refinement description, Structure summary