@article {1624,
	title = {Insights into the binding of Phenyltiocarbamide (PTC) agonist to its target human TAS2R38 bitter receptor.},
	journal = {PLoS One},
	volume = {5},
	year = {2010},
	month = {2010},
	pages = {e12394},
	abstract = {<p>Humans{\textquoteright} bitter taste perception is mediated by the hTAS2R subfamily of the G protein-coupled membrane receptors (GPCRs). Structural information on these receptors is currently limited. Here we identify residues involved in the binding of phenylthiocarbamide (PTC) and in receptor activation in one of the most widely studied hTAS2Rs (hTAS2R38) by means of structural bioinformatics and molecular docking. The predictions are validated by site-directed mutagenesis experiments that involve specific residues located in the putative binding site and trans-membrane (TM) helices 6 and 7 putatively involved in receptor activation. Based on our measurements, we suggest that (i) residue N103 participates actively in PTC binding, in line with previous computational studies. (ii) W99, M100 and S259 contribute to define the size and shape of the binding cavity. (iii) W99 and M100, along with F255 and V296, play a key role for receptor activation, providing insights on bitter taste receptor activation not emerging from the previously reported computational models.</p>},
	keywords = {Amino Acid Sequence, Calcium, Cell Line, Computational Biology, Dose-Response Relationship, Drug, Humans, Intracellular Space, Ligands, Models, Molecular, Molecular Sequence Data, Mutagenesis, Site-Directed, Phenylthiourea, Protein Binding, Protein Structure, Secondary, Receptors, G-Protein-Coupled},
	issn = {1932-6203},
	doi = {10.1371/journal.pone.0012394},
	author = {Biarn{\'e}s, Xevi and Marchiori, Alessandro and Giorgetti, Alejandro and Lanzara, Carmela and Gasparini, Paolo and Carloni, Paolo and Born, Stephan and Brockhoff, Anne and Behrens, Maik and Meyerhof, Wolfgang}
}
