PDB Entry (5afm)

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Visualizer: MichelaNGLo

PDB ID: 5afm Resolution: 2.85 Å Exp. Method: X-RAY DIFFRACTION
PMID: 25918415 DOI: 10.1073/pnas.1418289112
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: 135.488 Depth: 11.2531
Hydrophobicity: 0.77027 Drug Score: 0.391684
Pocket Similarity: Calculate
Ligand
Ligand Name:   Alpha-Lobeline
HET ID:   L0B PubChem:   101616
DrugBank:   DB05137 ChEMBL:   CHEMBL122270
Canonical SMILES:   O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H](N1C)CC(=O)c1ccccc1
Standard InChI:   InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1
Molecular Formula:   C22H27NO2 Mol. Weight:   337.4553 Heavy Atoms:   25
Charge:   0 Is Chiral:   True logP:   4.1739
HBD:   1 HBA:   3 TPSA:   40.54
#Bonds:   30 #Rotatable Bonds:   6 Shape Complexity:   0.4090909
Stereocomplexity:   0.13636364 Ligand Type:   Small Molecule
Binding Affinity
-