PDB Entry (2ace) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 2ace | Resolution: 2.5 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 8989325 | DOI: 10.1038/NSB0197-57 | |
Protein |
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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 |
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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 |
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