Fig. 2.

(A) The Ado–A₁R recognition process. A₁R is shown in silver; residues Thr91^3.36, Phe171^ECL2, Leu250^6.51, Asn254^6.55, Thr277^7.42, and His278^7.43 are shown in orange; and Glu170^ECL2, Glu172^ECL2, and Tyr271^7.36 are shown as blue sticks. Ado is shown as a cyan stick, and the pose of Ado in the 6D9H structure is colored red in state 4. Time-dependent (B) Ado rmsd, (C) binding free energy landscape for Ado–A₁R, (D) Ado–A₁R contact residues, and (E) the triangle perimeters of the Glu170^ECL2–Tyr271^7.36–Glu172^ECL2 vestibular lid during the recognition process (the triangle perimeters of the open and closed states are depicted in green and red dashed lines). (F) The four metastable intermediate states in the Ado–A₁R recognition pathway.