Structure‐Based Calculation of Binding Affinities of α2A‐Adrenoceptor Agonists

An atomic resolution structure of α2a-adrenoceptor was constructed and 15 known agonists were docked into the optimized model and experimental binding free energies were estimated. The figure shows the binding of the agonist clonidine (sticks) to the core binding pocket of the adrenoceptor (blue cartoon, key residues are marked with sticks). Supporting information for this article is available on the WWW under http://www.wiley-vch.de/contents/jc_2452/2007/z600251_s.pdf or from the author. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.