A double-decker cage for allosteric encapsulation of ATP

Abstract

In this work, we describe the preparation of double-decker cage [1-H₆]⁶⁺ comprising two binding pockets, each with three ammonium and three amide hydrogen bonding sites. This novel host possesses a high affinity for trapping two molecules of ATP in an allosteric fashion, with both experiments and theory suggesting the synergistic action of charged hydrogen bonds and π–π stacking in the encapsulation.