PDB Entry (2ace)

Download

Visualizer: MichelaNGLo

PDB ID: 2ace Resolution: 2.5 Å Exp. Method: X-RAY DIFFRACTION
PMID: 8989325 DOI: 10.1038/NSB0197-57
Protein
Protein Name: Acetylcholinesterase
Protein Class: HYDROLASE
Uniprot ID/ACC: P04058 (ACES_TETCF) Organism: Tetronarce californica
Gene Symbol: - Gene ID: -
Pocket Descriptors
Volume: 846.08 Depth: 19.308
Hydrophobicity: 0.754098 Drug Score: 0.907783
Pocket Similarity: Calculate
Ligand
Ligand Name:   ACETYLCHOLINE
HET ID:   ACH PubChem:   187
DrugBank:   DB03128 ChEMBL:   CHEMBL667
Canonical SMILES:   CC(=O)OCC[N+](C)(C)C
Standard InChI:   InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
Molecular Formula:   C7H16NO2+ Mol. Weight:   146.20744 Heavy Atoms:   10
Charge:   1 Is Chiral:   False logP:   0.2557
HBD:   0 HBA:   2 TPSA:   26.3
#Bonds:   9 #Rotatable Bonds:   4 Shape Complexity:   0.85714287
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
-