Figure 4
(A) The cytosolic domain binding pocket in the open (6V9X, green) and (B) closed (6PQQ, red) cryo EM structures. Cα atoms are shown for critical residues C621 (silver ball) and C665 (ribbon-coloured ball). IAC bound in 6V9X is shown as a ball-and-stick model, and residues Lys 610 and Leu 667 are shown as stick models. (C) Four example time series for pocket width (K610–L667 Cα − Cα distance) for pockets in Apo pocket-open pore-open simulation (condition 4 in Table 1) (purple and blue lines) and for pocket-open pore-open (6V9X) (condition 3 in Table 1) (grey and yellow lines). Values for cryo EM structures are shown as flat lines in green (6V9X, pore-open) and red (6PQQ, pore-closed). Moving averages over 2 ns are shown for clarity. (D) Binding pocket structure overlaid for cryo EM 6PQQ (red) and a snapshot from pocket-open pore-open with native ligand, IAC at C621 (orange). The pocket is closed in both cases.
