Fig. 6: Reorganization of TM11 and IL5 during IF to OF transition in AE1.

Representative structures from MD simulations demonstrating changes in the area of TM10, IL5, and TM11 during the transition from IF to OF state: IF structure, showing the elongated TM11 (left, salmon helices); occluded-like state obtained during MD simulation after TM10 moves within the IF cavity (see Supplementary Videos 4,5) and TM11 bends at R778 (center, white helices); OF state demonstrating β-hairpin organization of IL5 (right, yellow helices and β-hairpin). The backbone atoms of IL5 forming the β-sheet are also shown as an inset. The H-bond networks between relevant residues are shown with dashes. Relevant residues studied with functional mutagenesis in this work or implicated in pathological states, are shown as sticks.