PDB Entry (3wip) Download |
||
Visualizer: MichelaNGLo |
||
PDB ID: 3wip | Resolution: 2.6 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 24637639 | DOI: 10.1371/journal.pone.0091232 | |
Protein |
|
Protein Name: Acetylcholine-binding protein | |
Protein Class: SIGNALING PROTEIN | |
Uniprot ID/ACC: P58154 (ACHP_LYMST) | Organism: Lymnaea stagnalis |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 95.488 | Depth: 12.0671 |
Hydrophobicity: 0.814286 | Drug Score: 0.528192 |
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 |
||
- |