Figure 2.

(A). The overall Pks13 domain structure. (B). Cartoon representation of the 3D crystal structure of the MTB Pks13 thioesterase domain (PDB code 5V3Y). The catalytic residues His1699 and Ser1533 located at the interface of the lid and core domains are depicted as ball and sticks with their carbons coloured green. The co-crystallized inhibitor is shown in ball and sticks with carbons coloured yellow. (C). Interpolated charge surface representation of the enzyme showing the large substrate binding groove, highlighted with dashed ellipsoid. (D). A close up view of the catalytic active site showing the catalytic triad.