PDB Entry (5o8t)

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Visualizer: MichelaNGLo

PDB ID: 5o8t Resolution: 2.2 Å Exp. Method: X-RAY DIFFRACTION
PMID: 31709057 DOI: 10.1107/S205225251901114X
Protein
Protein Name: Soluble acetylcholine receptor
Protein Class: SIGNALING PROTEIN
Uniprot ID/ACC: Q8WSF8 (Q8WSF8_APLCA) Organism: Aplysia californica
Gene Symbol: - Gene ID: 100533247
Pocket Descriptors
Volume: 64.448 Depth: 9.31326
Hydrophobicity: 0.861111 Drug Score: 0.120053
Pocket Similarity: Calculate
Ligand
Ligand Name:   STRYCHNINE
HET ID:   SY9 PubChem:   441071
DrugBank:   - ChEMBL:   CHEMBL227934
Canonical SMILES:   O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CCN([C@H]1C4)C3
Standard InChI:   InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1
Molecular Formula:   C21H22N2O2 Mol. Weight:   334.4116 Heavy Atoms:   25
Charge:   0 Is Chiral:   True logP:   2.0954
HBD:   0 HBA:   4 TPSA:   32.78
#Bonds:   36 #Rotatable Bonds:   0 Shape Complexity:   0.5714286
Stereocomplexity:   0.33333334 Ligand Type:   Small Molecule
Binding Affinity
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