Figure 2.

(A) Average structure at CV ≈ 11.5 Å (in blue) superimposed on the crystal structure of OCP^O (in orange) and (B) at CV ≈ 2.5 Å superimposed on the RCP crystal structure (in red). (C) Free-energy profile along the CV (in kcal/mol). (D) Average RMSD values (in Å) for the NTD computed using as reference the NTD of the crystal structures of OCP^O (orange line) and RCP (red line) and for the CTD computed using as reference the CTD of the crystal structure of OCP^O (blue line). Comparison of representative structures of OCP^O and (E) T₁ and (F) T₂ states. A licorice representation is used for CAN and for the side chains of some relevant residues spotted either in the literature (particularly the two H-bonding Y²⁰¹ and W²⁸⁸ and the π-stacking Y⁴⁴, W¹¹⁰, and Y¹¹¹)³² or in this present work (the interface H-bond network E²⁴⁴, R¹⁵⁵, N¹⁰⁴, and W²⁷⁷). In order to give a better view of the complexes, we used a different orientation in panels A and B (roughly rotated by 180° around the horizontal axis).