Adenosine receptors binding site models

Moro S, van Rhee AM, Sanders LH, Jacobson KA. Flavonoid derivatives as adenosine receptor antagonists a comparison of the hypothetical receptor binding site based on a comparative molecular field analysis model. J Med Chem 1998 41(l) 46-52. 

H. Gutierrez-de-Teran, N. B. Centeno, M. Pastor, F. Sanz, Novel approaches for modeling of the A(l) adenosine receptor and its agonist binding site. Proteins Struct., Funct., Bioinform. 2004, 54 (4), 705-715. 

With the aid of molecular modelling methods we have developed and compared models for the antagonist binding site of the receptor, based on steric, electrostatic and hydrophobic properties of various adenosine receptor antagonists [44,45]. In one of the favoured models theophylline binds to the adenosine receptor in a flipped orientation, i.e. the ring atoms Nl, N3, N7 and N9 in adenosine coincide with C2, C6, N9 and N7, respectively, in theophylline (Fig. 2). This implicates that the domain where the ribose moiety of adenosine binds must be adjacent to N7 in xanthines. 

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