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PMID: 23005256 Published · ppublish English Journal Article Research Support, N.I.H., Extramural Research Support, U.S. Gov't, Non-P.H.S.

Predictions for cholesterol interaction sites on the A2A adenosine receptor.

Journal of the American Chemical Society ·Vol. 134 ·No. 40 ·2012-10-10 ·Pages 16512-5

Lee JY, Lyman E

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.

MeSH Terms

Binding Sites Cholesterol/metabolism Humans Molecular Dynamics Simulation Protein Structure, Secondary Receptor, Adenosine A2A/chemistry,metabolism

Chemicals

Receptor, Adenosine A2A Cholesterol

Authors & Affiliations

2 authors, click to expand affiliations / ORCID

Lee Ji Young

Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, USA.

Lyman Edward

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Article Info

Journal

Journal of the American Chemical Society

Abbr.

J Am Chem Soc

ISSN

1520-5126

DOI

10.1021/ja307532d

Published

2012-10-10

Epub

2012-00-26

Pages

16512-5

Language

English

Region

United States

NLM ID

7503056

PMCID

PMC3652312

Subset

Grants

NIGMS NIH HHS · P30 GM103519 · United States

NCRR NIH HHS · P30 RR031160 · United States

NCRR NIH HHS · 5P30RR031160-03 · United States

NIGMS NIH HHS · 8P30GM103519-03 · United States

External Links

PubMed source DOI: 10.1021/ja307532d PMC Full Text View journal details

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Predictions for cholesterol interaction sites on the A2A adenosine receptor.

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