Figure 7. Interactions between domains b' and a' of hPDI in the simulations.

The last snapshots of Sim 1, Sim 2, Sim 3, and Sim 4 are shown in (A), (B), (C), and (D) respectively. The color codes are the same as in Figure 2 with the cysteine residues in the active site in yellow. Residues in domain b' and a' are respectively shown in Licorice and connected balls. Salt bridge between Lys³²⁶ in b' and Glu⁴³¹ in a' is well maintained, where another new salt bridge between Lys³⁰⁸ and Glu³⁵⁹ also dynamically formed in (C) and (D).