4A16
Structure of mouse Acetylcholinesterase complex with Huprine derivative
- PDB DOI: https://doi.org/10.2210/pdb4A16/pdb
- Classification: HYDROLASE
- Organism(s): Mus musculus
- Expression System: Cricetulus griseus
- Mutation(s): No 
- Deposited: 2011-09-14 Released: 2012-03-28 
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.65 Å
- R-Value Free: 0.206 
- R-Value Work: 0.155 
- R-Value Observed: 0.157 
This is version 1.3 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 | 545 | 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 | |||||
|
Small Molecules
Ligands 4 Unique | |||||
---|---|---|---|---|---|
ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
H34 Query on H34 | E [auth A], K [auth B], R [auth C], X [auth D] | (1-{4-[(7S,11S)-12-AMINO-3-CHLORO-6,7,10,11-TETRAHYDRO-7,11-METHANOCYCLOOCTA[B]QUINOLIN-9-YL]BUTYL}-1H-1,2,3-TRIAZOL-4-YL)METHANOL C23 H26 Cl N5 O MHMXFYDLGYPRNA-JKSUJKDBSA-N | |||
NAG Query on NAG | L [auth B] | 2-acetamido-2-deoxy-beta-D-glucopyranose C8 H15 N O6 OVRNDRQMDRJTHS-FMDGEEDCSA-N | |||
SO4 Query on SO4 | AA [auth D] BA [auth D] F [auth A] G [auth A] H [auth A] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L | |||
CL Query on CL | I [auth A], J [auth A], Q [auth B], V [auth C], W [auth C] | CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.65 Å
- R-Value Free: 0.206 
- R-Value Work: 0.155 
- R-Value Observed: 0.157 
- Space Group: P 21 21 21
Unit Cell:
Length ( Å ) | Angle ( ˚ ) |
---|---|
a = 137.94 | α = 90 |
b = 171.93 | β = 90 |
c = 225.32 | γ = 90 |
Software Name | Purpose |
---|---|
REFMAC | refinement |
XDS | data reduction |
XSCALE | data scaling |
Entry History 
Deposition Data
- Released Date: 2012-03-28  Deposition Author(s): Carletti, E., Colletier, J.P., Nachon, F., Weik, M., Ronco, C., Jean, L., Renard, P.Y.
Revision History (Full details and data files)
- Version 1.0: 2012-03-28
Type: Initial release - Version 1.1: 2012-06-06
Changes: Other - Version 1.2: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Data collection, Derived calculations, Other, Structure summary - Version 1.3: 2023-12-20
Changes: Data collection, Database references, Refinement description, Structure summary