Abstract:
:The aim of this study was to perform an in silico analysis of the interaction of the human beta(2) adrenergic receptor with Galpha(s). In a first step, a systematic surface-interaction-scan between the inactive or active human beta(2) adrenergic receptor and Galpha(s) was performed in order to gain knowledge about energetically preferred areas on the potential energy surface. Subsequently, two energetically favored regions for the active human beta(2) adrenergic receptor-Galpha(s) complex were identified. Two representative complex structures were put into a POPC (1-palmitoyl-2-oleoyl-phosphatidylcholine) bilayer and solvated in order to perform molecular dynamic simulations. The simulations revealed that both conformations, which have comparable potential energy, are stable. A mean number of about 14 hydrogen bonds was observed between the active receptor and Galpha(s) for both conformations. Based on these results, two energetically favored beta(2)-Galpha(s)complexes can be proposed.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Strasser A,Wittmann HJdoi
10.1007/s00894-010-0646-3subject
Has Abstractpub_date
2010-08-01 00:00:00pages
1307-18issue
8eissn
1610-2940issn
0948-5023journal_volume
16pub_type
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