Figure 1.

Proposed binding mode of (A) chaetochromin A (1), (B) talaroderxine A (2), and (C) talaroderxine B (3) in the active site of BoNT/A. The Zn²⁺ ion is shown as a magenta sphere, carbon atoms of the ligands are depicted in yellow, and those of the active site residues are in cyan. The molecular surface of the pocket is shown in a transparent light gray color. For clarity, only polar hydrogens are shown. Panels A and B depict the most populated cluster centers from SRTI-HREX simulations, whereas panel C is the result of docking.