Fig. 6. Lowest-energy docking conformations of compounds 4 and 9 (A and B) and the binding mode of mercaptoacetic acid targeting the subclass B3 metallo-β-lactamase SMB-1(PDB: ; 3VQZ) (C). The enzyme backbone is shown as a cartoon in green, and selected residues are shown as sticks colored by element (H, white; C, cyan; N, blue; O, red; S, yellow). Zn(ii) ions are shown as magenta spheres; the lower (front) one is Zn2 and the upper (back) one is Zn1. Compounds 4 and 9 are also shown as sticks with the same color code as the amino acid residues except that C is in white and Cl is in green. Characteristic short distances between the inhibitors and the protein are indicated by dashed lines. These figures were generated with PyMOL.