PDB Entry (2vjc) |
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PDB ID: 2vjc | Resolution: 2.3 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 18701720 | DOI: 10.1073/PNAS.0804828105 | |
Protein |
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Protein Name: Acetylcholinesterase | |
Uniprot ID/ACC: P04058 (ACES_TETCF) | Organism: Tetronarce californica (Pacific electric ray) (Torpedo californica) |
Gene Symbol: ache | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: 4-Oxo-N,N,N-Trimethylpentanaminium | ||
Canonical SMILES: CC(=O)CCC[N+](C)(C)C | ||
Standard InChI: InChI=1S/C8H18NO/c1-8(10)6-5-7-9(2,3)4/h5-7H2,1-4H3/q+1 | ||
HET Code: CCD | PubChem: 91420 | |
DrugBank: - | ChEMBL: CHEMBL136916 | |
Molecular Formula: C8H18NO+ | Mol. Weight: 144.13829 | logP: 1.0618 |
HBD: 0 | HBA: 1 | |
#Rotatable Bonds: 4 | TPSA: 17.07 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Hemi(thio)acetalization | SER 200 | A | 7.66 | - | Ketone |
Binding Affinity |
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