Fig. 6

Predicted global structures of the wild-type and mutant PDI‒BAZ complexes and the enlarged local structures of the binding pockets. A. Predicted global structure of the wild-type PDI-His256‒BAZ complex (representative docking pose #1). Three hydrogen bonds are formed between the wild-type PDI-His256 and BAZ, and the involved residues (H256, F249 and R300) and BAZ are shown as sticks. PDI-His256 and BAZ are colored in green and cyan, respectively. B‒E. Local structures of the binding pockets in the docking poses of the wild-type and the mutant PDI‒BAZ complexes after MD simulation (B, D). Three hydrogen bonds are formed between BAZ and the wild-type PDI-His256 (B), but only two hydrogen bonds are formed between BAZ and the mutant PDI-Ala256 (D). In the local structure, the PDI and BAZ are colored in green and cyan, respectively. Panels C and E are the surface of the binding pockets of the wild-type and mutant PDI. The green regions are for carbon atoms, the blue regions for nitrogen atoms, the red regions for oxygen atoms, the white regions for hydrogen atoms, and the yellow regions for sulfur atoms, respectively