Figure 3.

Docking of 35G8 analogues on PDI reveals their interaction with catalytic cysteine 397. (A) Location of the three binding pockets on the domain architecture of PDI. (B) Heat map plot for docking of 409 analogues of 35G8 in three binding pockets of PDI. (C) Structural overview of ten 35G8 analogues docked in PDI binding sites. The catalytic cysteines are colored by atom in a space-filling representation. The rest of the protein is depicted in grey and orange. The docked structures are shown in purple, green and blue for the C53, H256, and C397 site, respectively. (D) Docking pose of 35G8 in the C397 catalytic site of the PDI along with a PoseView representation showing its interactions with the binding site residues.