title: New insights into the structure of the trace amine-associated receptor 2: Homology modelling studies exploring the binding mode of 3-iodothyronamine.
abstract: Recent studies have further investigated the trace amine-associated receptor type 2 (TAAR2) pharmacology, revealing its role not only at the olfactory sensory neurons but also at the immune system, being expressed in human leucocytes. In particular, the ability of this receptor to bind the unselective TAAR ligand 3-iodo-thyronamine (T1AM) was elucidated, making in the meanwhile the discovery of selective compounds a urgent need to derive much more suitable tools for studying TAARs. In this context, we developed our work on TAAR2 applying a structure-based computational protocol, including TAAR2 homology modelling and T1AM docking studies. The results were compared with those we previously obtained about TAAR1, in order to point out new insights guiding for selectivity between TAAR1 and TAAR2. The in silico strategy applied allowed us to provide for the first time thorough TAAR2 homology models, which are expected to be useful tools for a further design process of more selective TAAR ligands.
authors.affiliation: Department of Pharmacy, University of Genoa, Genoa, Italy.
authors.forename: Elena
authors.initials: E
authors.lastname: Cichero
authors.affiliation: Department of Pharmacy, University of Genoa, Genoa, Italy.
authors.forename: Michele
authors.initials: M
authors.lastname: Tonelli
mesh_terms: D000595:Amino Acid Sequence; D000818:Animals; D001665:Binding Sites; D006801:Humans; D007962:Leukocytes / Q000378:metabolism; D008024:Ligands; D051379:Mice; D062105:Molecular Docking Simulation; D008969:Molecular Sequence Data; D011485:Protein Binding; D017434:Protein Structure, Tertiary; D043562:Receptors, G-Protein-Coupled / Q000737:chemistry* / Q000378:metabolism; D016415:Sequence Alignment; D013970:Thyronines / Q000737:chemistry* / Q000378:metabolism; D000095383:Trace Amine-Associated Receptors
chemical_list: D008024:Ligands; D043562:Receptors, G-Protein-Coupled; D013970:Thyronines; C487948:3-iodothyronamine; C408786:TAAR2 protein, human; D000095383:Trace Amine-Associated Receptors
keywords: 
  TAAR
  ; 3-iodo-thyronamine; G-protein-coupled receptors; TAAR2; molecular docking; trace amine-associated receptors