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Data-based docking of full and partial inverse agonists into the ZM241385 co-crystal structure. (A) Optimized preladenant (rose stick) docking based on BPM and pharmacologic data suggest that preladenant cannot fit within the agonist pocket (agonist pocket extracted from 2YDV shown in gray; NECA shown in green). (B) In contrast, istradefylline (cyan stick) is expected to fit vertically into the agonist-binding pocket in a similar fashion to caffeine (pink stick) (C).
