title: Predictions for cholesterol interaction sites on the A2A adenosine receptor.
abstract: Molecular dynamics simulations of the A(2A) adenosine receptor totaling 1.4 μs show clear evidence for specific sites mediating interactions between adenosine-bound A(2A) and cholesterol. The strongest evidence is for three binding sites. Two are in the extracellular leaflet, with one site interacting with helices VII and I, and the other with helices II and III. One site is located in the intracellular leaflet, interacting with helices III and IV. One of our three predicted binding sites is confirmed by a just-published high-resolution structure of A(2A) cocrystallized with an antagonist.
authors.affiliation: Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, USA.
authors.forename: Ji Young
authors.initials: JY
authors.lastname: Lee
authors.forename: Edward
authors.initials: E
authors.lastname: Lyman
mesh_terms: D001665:Binding Sites; D002784:Cholesterol / Q000378:metabolism*; D006801:Humans; D056004:Molecular Dynamics Simulation; D017433:Protein Structure, Secondary; D043705:Receptor, Adenosine A2A / Q000737:chemistry* / Q000378:metabolism*
chemical_list: D043705:Receptor, Adenosine A2A; D002784:Cholesterol