Fig. 7

Conformations of the wild-type and mutant PDI‒BAZ complexes after MD simulation. A‒C. The last conformations the wild-type PDI-His256‒BAZ complexes selected along the first (A), second (B) and third (C) MD trajectories. The BAZ is still bound to PDI-His256 in the first (A) and second (B) cases, but it is dissociated from PDI-His256 in the third case (C). D‒F. The local structures of the binding pockets in the last conformations of the wild-type PDI-His256‒BAZ complexes selected along the first (D), second (E) and third (F) MD trajectories. No hydrogen bond exists between BAZ and His256 in the first (D) and third (F) cases, and one hydrogen bond still exists between BAZ and His256 in the second case (E). G‒I. The last conformation of the mutant PDI-Ala256‒BAZ complex along the first (G), second (H) and third (I) MD trajectories. Note that BAZ is dissociated from the mutant PDI-Ala256 in all three cases