Fig. 4. Structure and docking results of S. aureus ClpQ (6KUI). (A) Side and top views of S. aureus ClpQ (SaClpQ) dodecamer. A single monomer per hexameric ring (transparent cartoons) are highlighted in sandstone and magenta respectively. (B) Cartoon representation of the SaClpQ monomer bound to armeniaspirol. Secondary structures are coloured in rainbow, helices are named by letters while strands are indicated by numbers. The dashed-line box indicates the armeniaspirol binding site predicted by molecular docking. (C) Overlay of Haemophilus influenzae ClpQ (HiClpQ) covalently bound to a vinyl sulfone inhibitor (PDB: 1KYI) and SaClpQ bound to armeniaspirol (inset 1). (D) Zoom-in of armeniaspirol docking site in SaClpQ. Possible residues involved in armeniaspirol binding are shown as sticks with proposed hydrogen bonds shown as grey dashed lines (inset 2).