Abstract:
:Allosteric modulation of G protein-coupled receptors represent a promising mechanism of pharmacological intervention. Dramatic developments witnessed in the structural biology of membrane proteins continue to reveal that the binding sites of allosteric modulators are widely distributed, including along protein surfaces. Here we restrict consideration to intrahelical and intracellular sites together with allosteric conformational locks, and show that the protein mapping tools FTMap and FTSite identify 83% and 88% of such experimentally confirmed allosteric sites within the three strongest sites found. The methods were also able to find partially hidden allosteric sites that were not fully formed in X-ray structures crystallized in the absence of allosteric ligands. These results confirm that the intrahelical sites capable of binding druglike allosteric modulators are among the strongest ligand recognition sites in a large fraction of GPCRs and suggest that both FTMap and FTSite are useful tools for identifying allosteric sites and to aid in the design of such compounds in a range of GPCR targets.
journal_name
Sci Repjournal_title
Scientific reportsauthors
Wakefield AE,Mason JS,Vajda S,Keserű GMdoi
10.1038/s41598-019-42618-8subject
Has Abstractpub_date
2019-04-16 00:00:00pages
6180issue
1issn
2045-2322pii
10.1038/s41598-019-42618-8journal_volume
9pub_type
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