PDB Entry (5lxb)

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Visualizer: MichelaNGLo

PDB ID: 5lxb Resolution: 2.34 Å Exp. Method: X-RAY DIFFRACTION
PMID: 27656911 DOI: 10.1021/acschemneuro.6b00132
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: 88.0 Depth: 17.5427
Hydrophobicity: 0.765625 Drug Score: 0.0235859
Pocket Similarity: Calculate
Ligand
Ligand Name:   palonosetron
HET ID:   7A9 PubChem:   148211
DrugBank:   DB00377 ChEMBL:   CHEMBL1276421
Canonical SMILES:   O=C1N(C[C@H]2c3c1cccc3CCC2)[C@@H]1CN2CCC1CC2
Standard InChI:   InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17+/m0/s1
Molecular Formula:   C19H24N2O Mol. Weight:   296.40665 Heavy Atoms:   22
Charge:   0 Is Chiral:   True logP:   2.5323
HBD:   0 HBA:   3 TPSA:   23.55
#Bonds:   28 #Rotatable Bonds:   1 Shape Complexity:   0.6315789
Stereocomplexity:   0.21052632 Ligand Type:   Small Molecule
Binding Affinity
-