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Molecular Modelling of P2X receptor function

   Molecular and Cell Biology

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  Dr R Schmid  Applications accepted all year round  Self-Funded PhD Students Only

About the Project

P2X receptors (P2XR) are a family of ligand-gated ion channels. P2XRs are activated upon binding of extracellular ATP and allow the influx of small cations after channel opening. The human genome encodes seven P2XR paralogs (P2XR1-P2XR7) that have distinct roles and show tissue specific expression raising their therapeutic potential. Structurally, P2XRs are characterised by a large extracellular ligand binding domain, two transmembrane helices, and intracellular N- and C-termini. Key questions for receptor function are how ATP triggers the opening of the channel, how the receptor transits back from the open to the closed state via a desensitized state, and how small molecule agonists and antagonists affect receptor function. We will use computational techniques such as homology and Alphafold modelling, molecular dynamics simulations, ligand docking and evolutionary analysis to understand the mechanistic details of the transitions between these states and to inform drug design. Depending on the interests of the applicant there may be project opportunities that explore alternative protein targets using the lab’s technologies. This project will lead to a PhD in Biochemistry.

Funding Notes

Self-funded students only


M Tian et al. Discovery and structure relationships of salicylanilide derivatives as potent, non-acidic P2X1 receptor antagonists (2020) J. Med. Chem. 63, 6164-6178.
A Stavrou, RJ Evans, R Schmid. Identification of a distinct desensitisation gate in the ATP-gated P2X2 receptor (2020) Biochem. Biophys. Res. Comm. 523, 190-195.
R Schmid, RJ Evans. ATP-gated P2X receptor channels: molecular insights into functional roles (2019) Ann. Rev. Phsiol. 81, 43-62.
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