Abstract：
:We analysed the ligand-based activation mechanism of the prostate-specific G-protein coupled receptor (PSGR), which is an olfactory receptor that mediates cellular growth in prostate cancer cells. Furthermore, it is an olfactory receptor with a known chemically near identic antagonist/agonist pair, α- and β-ionone. Using a combined theoretical and experimental approach, we propose that this receptor is activated by a ligand-induced rearrangement of a protein-internal hydrogen bond network. Surprisingly, this rearrangement is not induced by interaction of the ligand with the network, but by dynamic van der Waals contacts of the ligand with the involved amino acid side chains, altering their conformations and intraprotein connectivity. Ligand recognition in this GPCR is therefore highly stereo selective, but seemingly lacks any ligand recognition via polar contacts. A putative olfactory receptor-based drug design scheme will have to take this unique mode of protein/ligand action into account.
journal_name
Sci Repjournal_title
Scientific reportsauthors
Wolf S,Jovancevic N,Gelis L,Pietsch S,Hatt H,Gerwert Kdoi
10.1038/s41598-017-16001-4subject
Has Abstractpub_date
2017-11-22 00:00:00pages
16007issue
1issn
2045-2322pii
10.1038/s41598-017-16001-4journal_volume
7pub_type
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