Strasser, Andrea and Wittmann, Hans-Joachim (2010) Distinct interactions between the human adrenergic beta(2) receptor and G alpha(s)-an in silico study. JOURNAL OF MOLECULAR MODELING, 16 (8). pp. 1307-1318. ISSN 1610-2940,
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The aim of this study was to perform an in silico analysis of the interaction of the human beta(2) adrenergic receptor with G alpha(s). In a first step, a systematic surface-interaction-scan between the inactive or active human beta(2) adrenergic receptor and G alpha(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-G alpha(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 G alpha(s) for both conformations. Based on these results, two energetically favored beta(2)-G alpha(s)complexes can be proposed.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | PROTEIN-COUPLED RECEPTORS; LIGHT-ACTIVATED RHODOPSIN; GUIDE RESONANCE SPECTROSCOPY; MOLECULAR-DYNAMICS METHOD; COVALENT CROSS-LINKING; CRYSTAL-STRUCTURE; ALPHA-SUBUNIT; COMPLEX-FORMATION; ADENYLYL-CYCLASE; AMINO-TERMINUS; Adrenergic beta(2) receptor; G alpha(s) subunit; Receptor-G-protein interaction; Energy surface scan; Molecular dynamics |
| Subjects: | 600 Technology > 615 Pharmacy |
| Divisions: | Chemistry and Pharmacy > Institute of Pharmacy > Alumni or Retired Professors > Pharmaceutical/Medicinal Chemistry II (Prof. Buschauer) |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 20 Jul 2020 13:35 |
| Last Modified: | 20 Jul 2020 13:35 |
| URI: | https://pred.uni-regensburg.de/id/eprint/24400 |
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