Computational modelling of Family A GPCRs has reached an advanced stage and the recent publication of a several crystal structures has given further insight into this important superfamily of drug targets. However the structures of the important Family B and Family C receptors still remain largely unknown.A combination of computational algorithms was used in conjunction with site directed mutagenesis data to propose a plausible packing arrangement of the 7 transmembrane helical bundle which included several possible �microswitches�. These are believed to be involved in the  mechanism of antagonist - agonist transitions in a manner similar to that proposed for Family A receptors. This strategy has allowed us to construct a model template of the Family B transmembrane helical bundle based on a �functional alignment� with the rhodopsin crystal structure. The template has been used in the construction of receptor  models which can be the basis of structure-based design work.

Towards a usable model of Family B GPCR receptors

241st National Meeting (2011)

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