Insights into AT<inf>1</inf> Receptor Activation through AngII Binding Studies

Minos Timotheos Matsoukas, Constantinos Potamitis, Panayiotis Plotas, Maria Eleni Androutsou, George Agelis, John Matsoukas, Panagiotis Zoumpoulakis

    Research output: Contribution to journalArticleResearchpeer-review

    24 Citations (Scopus)

    Abstract

    This study investigates the binding of angiotensin II (AngII) to the angiotensin II type 1 receptor (AT1R), taking into consideration several known activation elements that have been observed for G-protein-coupled receptors (GPCRs). In order to determine the crucial interactions of AngII upon binding, several MD simulations were implemented using AngII conformations derived from experimental data (NMR ROEs) and in silico flexible docking methodologies. An additional goal was to simulate the induced activation mechanism and examine the already known structural rearrangements of GPCRs upon activation. Performing MD simulations to the AT1R - AngII - lipids complex, a series of dynamic changes in the topology of AngII and the intracellular part of the receptor were observed. Overall, the present study proposes a complete binding profile of AngII to the AT1R, as well as the key transitional elements of the receptor and the agonist peptide upon activation through NMR and in silico studies. © 2013 American Chemical Society.
    Original languageEnglish
    Pages (from-to)2798-2811
    JournalJournal of Chemical Information and Modeling
    Volume53
    Issue number11
    DOIs
    Publication statusPublished - 25 Nov 2013

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