Fig. 5

Predicted global structures of the oxidized PDI‒BAZ complexes and the enlarged local structures of the binding pockets. A. Predicted global structures of the oxidized PDI‒BAZ complexes. Three binding sites are identified for the binding interactions of BAZ with the oxidized PDI, which includes the binding site 1 between the a’ and b’ domains, the binding site 2 in the a domain (near the active site), and the binding site 3 in the a’ domain (near the active site). B‒G. Local enlarged structures of the binding pockets of the representative oxidized PDI‒BAZ complexes. Three hydrogen bonds are found between BAZ and oxidized PDI at the binding site 1 in the representative docking pose #1 (B); two hydrogen bonds are formed at the binding site 2 in the representative docking pose #6 (D); and only one hydrogen bond is formed in the binding site 3 in the representative docking pose #10 (F). In these structures, PDI and BAZ are colored in green and cyan, respectively. Panels C, E and G are the surface features of PDI’s binding pockets. 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