PDB Entry (6his)

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Visualizer: MichelaNGLo

PDB ID: 6his Resolution: 4.5 Å Exp. Method: X-RAY DIFFRACTION
PMID: 30401839 DOI: 10.1038/s41586-018-0672-3
Protein
Protein Name: 5-hydroxytryptamine receptor 3A
Protein Class: SIGNALING PROTEIN
Uniprot ID/ACC: P23979 (5HT3A_MOUSE) Organism: Mus musculus
Gene Symbol: Htr3a Gene ID: 15561
Pocket Descriptors
Volume: 76.032 Depth: 14.908
Hydrophobicity: 0.766667 Drug Score: 0.106783
Pocket Similarity: Calculate
Ligand
Ligand Name:   (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-INDOLE-3-CARBOXYLATE
HET ID:   TKT PubChem:   656665
DrugBank:   DB11699 ChEMBL:   CHEMBL56564
Canonical SMILES:   CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c1c[nH]c2c1cccc2
Standard InChI:   InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
Molecular Formula:   C17H20N2O2 Mol. Weight:   284.3529 Heavy Atoms:   21
Charge:   0 Is Chiral:   True logP:   2.8878
HBD:   1 HBA:   3 TPSA:   45.33
#Bonds:   28 #Rotatable Bonds:   3 Shape Complexity:   0.47058824
Stereocomplexity:   0.1764706 Ligand Type:   Small Molecule
Binding Affinity
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