spacer
spacer

PDBsum entry 4b84

Go to PDB code: 
protein ligands Protein-protein interface(s) links
Hydrolase PDB id
4b84
Jmol
Contents
Protein chains
536 a.a.
Ligands
NAG
P3G ×4
SO4 ×2
Z5K ×3
P6G
Waters ×384
PDB id:
4b84
Name: Hydrolase
Title: Mus musculus acetylcholinesterase in complex with n-(2-dieth ethyl)-3-trifluoromethyl-benzenesulfonamide
Structure: Acetylcholinesterase. Chain: a, b. Fragment: catalytic domain, residues 32-574. Synonym: ache. Engineered: yes
Source: Mus musculus. House mouse. Organism_taxid: 10090. Expressed in: homo sapiens. Expression_system_taxid: 9606. Expression_system_cell_line: hek 293f.
Resolution:
2.60Å     R-factor:   0.177     R-free:   0.235
Authors: C.D.Andersson,N.Forsgren,C.Akfur,A.Allgardsson,L.Berg,W.Qian F.Ekstrom,A.Linusson
Key ref: C.D.Andersson et al. (2013). Divergent structure-activity relationships of structurally similar acetylcholinesterase inhibitors. J Med Chem, 56, 7615-7624. PubMed id: 23984975 DOI: 10.1021/jm400990p
Date:
24-Aug-12     Release date:   04-Sep-13    
PROCHECK
Go to PROCHECK summary
 Headers
 References

Protein chains
Pfam   ArchSchema ?
P21836  (ACES_MOUSE) -  Acetylcholinesterase
Seq:
Struc:
 
Seq:
Struc:
614 a.a.
536 a.a.*
Key:    PfamA domain  Secondary structure  CATH domain
* PDB and UniProt seqs differ at 1 residue position (black cross)

 Enzyme reactions 
   Enzyme class: E.C.3.1.1.7  - Acetylcholinesterase.
[IntEnz]   [ExPASy]   [KEGG]   [BRENDA]
      Reaction: Acetylcholine + H2O = choline + acetate
Acetylcholine
Bound ligand (Het Group name = NAG)
matches with 41.18% similarity
+ H(2)O
= choline
+
acetate
Bound ligand (Het Group name = P3G)
matches with 42.86% similarity
Molecule diagrams generated from .mol files obtained from the KEGG ftp site
 Gene Ontology (GO) functional annotation 
  GO annot!
  Cellular component     extracellular region   17 terms 
  Biological process     synapse assembly   13 terms 
  Biochemical function     carboxylic ester hydrolase activity     9 terms  

 

 
    reference    
 
 
DOI no: 10.1021/jm400990p J Med Chem 56:7615-7624 (2013)
PubMed id: 23984975  
 
 
Divergent structure-activity relationships of structurally similar acetylcholinesterase inhibitors.
C.D.Andersson, N.Forsgren, C.Akfur, A.Allgardsson, L.Berg, C.Engdahl, W.Qian, F.Ekström, A.Linusson.
 
  ABSTRACT  
 
No abstract given.