Modeling the adenosine receptors: comparison of the binding domains of A2A agonists and antagonists.

@article{Kim2003ModelingTA,
  title={Modeling the adenosine receptors: comparison of the binding domains of A2A agonists and antagonists.},
  author={Soo-Kyung Kim and Zhang-Guo Gao and Philippe van Rompaey and A. Gross and Aishe Chen and S. van Calenbergh and K. Jacobson},
  journal={Journal of medicinal chemistry},
  year={2003},
  volume={46 23},
  pages={
          4847-59
        }
}
A three-dimensional model of the human A(2A) adenosine receptor (AR) and its docked ligands was built by homology to rhodopsin and validated with site-directed mutagenesis and the synthesis of chemically complementary agonists. Different binding modes of A(2A)AR antagonists and agonists were compared by using the FlexiDock automated docking procedure, with manual adjustment. Putative binding regions for the 9H-purine ring in agonist NECA 3 and the 1H-[1,2,4]triazolo[1,5-c]quinazoline ring in… Expand
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