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Modélisation du récepteur aux chimiokines C-C de type 5 : caractérisation des états conformationnels et conception rationnelle de modulateurs de la dimérisation

Abstract : Many studies reveal that GPCR activation does not simply involve two conformational states, one activated and the other inactivated, but a variety of these states coupled to intermediate states. By using molecular dynamics simulations and analyzing non-covalent intramolecular interactions, we studied the structural plasticity of monomeric and dimeric CCR5. By coupling our analysis with various experimental data, we identified three dimeric organizations states of the receptor and associated key motions and intramolecular interactions to free CCR5, bound to an agonist, bound to an inverse agonist and constitutively activated or inactivated by mutated residues. We have also developed a method to identify intramolecular transmembrane interactions patterns, which allow the discrimination of GPCRs activation states.
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https://tel.archives-ouvertes.fr/tel-02072380
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Submitted on : Tuesday, March 19, 2019 - 10:27:07 AM
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Florian Koensgen. Modélisation du récepteur aux chimiokines C-C de type 5 : caractérisation des états conformationnels et conception rationnelle de modulateurs de la dimérisation. Chemo-informatique. Université de Strasbourg, 2018. Français. ⟨NNT : 2018STRAF026⟩. ⟨tel-02072380⟩

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