Document Detail

Novel homodimer model of the β-adrenergic receptor in complex with free fatty acids and cholesterol: first-principles calculation studies.
MedLine Citation:
PMID:  23275728     Owner:  NLM     Status:  PubMed-not-MEDLINE    
We propose a theoretical novel homodimer model of the β- adrenergic receptor (βAR) in complex with a heterogeneous mixture of free fatty acids (FFAs) and cholesterol based on first-principles calculations. We used the density-functional-based tight binding with dispersion (DFTB-D) method, which accurately evaluates van der Waals interactions between FFAs and amino acid residues in the receptor. The calculations suggest that a stable homodimer of bAR can form a complex with FFAs and cholesterol by extensive van der Waals interactions in the cell membrane, and that the heterogeneous composition of the FFAs is important for the stability of the homodimer complex. The stable van der Waals interactions propagate from one of the bAR to the other through the cholesterol and FFAs in the homodimer complex. The energy propagation in the complex has the potential to enhance molecular signaling in adipocytes, because the stability of the complex can influence anti-adiposity effects after oral treatment of the FFA components.
Yuka Nakano; Yasuo Watanabe; Yoshihiko Ito; Shizuo Yamada; Hiroaki Tokiwa
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Publication Detail:
Type:  Journal Article     Date:  2012-12-19
Journal Detail:
Title:  Bioinformation     Volume:  8     ISSN:  0973-2063     ISO Abbreviation:  Bioinformation     Publication Date:  2012  
Date Detail:
Created Date:  2012-12-31     Completed Date:  2013-01-01     Revised Date:  2013-02-20    
Medline Journal Info:
Nlm Unique ID:  101258255     Medline TA:  Bioinformation     Country:  Singapore    
Other Details:
Languages:  eng     Pagination:  1245-8     Citation Subset:  -    
Department of Chemistry, Rikkyo University, Nishi-ikebukuro, Toshimaku, Tokyo 171-8501, Japan.
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