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Binding modes of the agonists according to SuMD path sampling simulations. (a) CPA (magenta) and HOCPA (pink) engage A1R with the same orientation as adenosine (tan stick); the N6-cyclopentyl group interacts with L2536.54 and T2576.58. (b) BnOCPA orients the oxybenzyl group in three different orientations. Hydrogen bonds with N254ECL2 are shown as dashed lines, while hydrophobic contacts are depicted as cyan transparent surfaces.
