PDB Entry (3sq6)

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Visualizer: MichelaNGLo

PDB ID: 3sq6 Resolution: 2.8 Å Exp. Method: X-RAY DIFFRACTION
PMID: 21909087 DOI: 10.1038/nn.2908
Protein
Protein Name: Neuronal acetylcholine receptor subunit alpha-7, Acetylcholine-binding protein
Protein Class: SIGNALING PROTEIN
Uniprot ID/ACC: - Organism: Homo sapiens / Lymnaea stagnalis
Gene Symbol: - Gene ID: -
Pocket Descriptors
Volume: 78.784 Depth: 18.8754
Hydrophobicity: 0.712871 Drug Score: 0.0544383
Pocket Similarity: Calculate
Ligand
Ligand Name:   EPIBATIDINE
HET ID:   EPJ PubChem:   854023
DrugBank:   DB07720 ChEMBL:   CHEMBL298826
Canonical SMILES:   Clc1ccc(cn1)[C@H]1C[C@H]2N[C@@H]1CC2
Standard InChI:   InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1
Molecular Formula:   C11H13ClN2 Mol. Weight:   208.68732 Heavy Atoms:   14
Charge:   0 Is Chiral:   True logP:   2.6717
HBD:   1 HBA:   2 TPSA:   24.92
#Bonds:   19 #Rotatable Bonds:   1 Shape Complexity:   0.54545456
Stereocomplexity:   0.27272728 Ligand Type:   Small Molecule
Binding Affinity
-