Figure 3.

The Interaction of C6 and C6-3 with HMBS

(A) Potential binding pockets large enough to accommodate small-molecule compounds in HMBS. The structure of HMBS in the holoenzyme state (PDB: 3ECR) is shown in cartoon representation with the pockets (1 and 2) in pink spheres and cyan surface representation. The DPM cofactor is shown in purple and red spheres. (B) Top-score docked mode for C6, obtained for site 2 (blue sticks); see text for details. This pocket also scored highest for docking of C6-3. (C and D) Detailed view of the top-score docking mode of C6 (blue; C) and C6-3 (green; D) interacting with Arg195 in HMBS (PDB: 3ECR). In both panels, the DPM cofactor is located in the background, and Arg195, Val38, and Leu238 are denoted.