Molecular dynamics simulations of the A2A adenosine receptor totaling 1.4 �sec show clear evidence for specific sites mediating interactions between adenosine-bound A2A 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 A2A cocrystallized with an antagonist. [Lee, JY and Lyman, E J. Am. Chem. Soc. 134:16512(2012)]

Predictions for cholesterol interaction sites on the A<sub>2A</sub> adenosine receptor

245th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

Predictions for cholesterol interaction sites on the A2A adenosine receptor

Predictions for cholesterol interaction sites on the A_2A adenosine receptor