PDB Entry (5e4j)

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Visualizer: MichelaNGLo

PDB ID: 5e4j Resolution: 2.54 Å Exp. Method: X-RAY DIFFRACTION
PMID: 26990888 DOI: 10.1002/pro.2923
Protein
Protein Name: Acetylcholinesterase
Protein Class: HYDROLASE
Uniprot ID/ACC: P04058 (ACES_TETCF) Organism: Tetronarce californica
Gene Symbol: - Gene ID: -
Pocket Descriptors
Volume: 777.6 Depth: 20.9187
Hydrophobicity: 0.733333 Drug Score: 0.775077
Pocket Similarity: Calculate
Ligand
Ligand Name:   DECAMETHONIUM ION
HET ID:   DME PubChem:   2968
DrugBank:   DB01245 ChEMBL:   CHEMBL1190
Canonical SMILES:   C[N+](CCCCCCCCCC[N+](C)(C)C)(C)C
Standard InChI:   InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
Molecular Formula:   C16H38N2++ Mol. Weight:   258.48633 Heavy Atoms:   18
Charge:   2 Is Chiral:   False logP:   3.5196
HBD:   0 HBA:   0 TPSA:   0.0
#Bonds:   17 #Rotatable Bonds:   11 Shape Complexity:   1.0
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
BindingDB IC50 : 1063 nM