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Predicted binding modes of phenylthiourea 4 (A; magenta sticks) and protonated octyliminothiazolidine 6 (B; orange sticks) to HexA (coordinates from PDB ID 2GK1; tan sticks) from the molecular docking experiments. Hydrogen atoms from ligands are not shown for clarity. Hydrogen bonds are represented as black dashed lines, and hydrophobic interactions as red dashed lines.
