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  4. Computational rewiring of allosteric pathways reprograms GPCR selective responses to ligands
 
working paper

Computational rewiring of allosteric pathways reprograms GPCR selective responses to ligands

Keri, Dániel  
•
Hijazi, Mahdi  
•
Oggier, Aurélien  
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March 31, 2022

G-protein-coupled receptors (GPCRs) are the largest class of cell surface receptors and drug targets, and respond to a wide variety of chemical stimuli to activate diverse cellular functions. Understanding and predicting how ligand binding triggers a specific signaling response is critical for drug discovery and design but remains a major challenge. Here, computational design of GPCR allosteric functions is used to uncover the mechanistic relationships between agonist ligand chemistry, receptor sequence, structure, dynamics and allosteric signaling in the dopamine D2 receptor. Designed gain of function D2 variants for dopamine displayed very divergent G-protein signaling responses to other ligand agonists that strongly correlated with ligand structural similarity. Consistent with these observations, computational analysis revealed distinct topologies of allosteric signal transduction pathways for each ligand-bound D2 pair that were perturbed differently by the designs. We leveraged these findings by rewiring ligand-specific pathways and designed receptors with highly selective ligand responses. Overall, our study suggests that distinct ligand agonists can activate a given signaling effector through specific “allosteric activator” moieties that engage partially independent signal transmission networks in GPCRs. The results provide a mechanistic framework for understanding and predicting the impact of sequence polymorphism on receptor pharmacology, informing selective drug design and rationally designing receptors with highly selective ligand responses for basic and therapeutic applications.

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Type
working paper
DOI
10.1101/2022.03.30.486353
Author(s)
Keri, Dániel  
Hijazi, Mahdi  
Oggier, Aurélien  
Barth, Patrick  
Date Issued

2022-03-31

Editorial or Peer reviewed

NON-REVIEWED

Written at

EPFL

EPFL units
UPBARTH  
Available on Infoscience
May 2, 2022
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/187533
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