Figure 4.

Use of virtual ligand screening to identify the plant compound rosmarinic acid as RhlR ligand. Superimposition of the ligand binding domains of LasR (green) in complex with 3-oxo-C12-homoserine lactone and the RhlR homology model (orange) onto which rosmarinic acid (RA) was docked. The LasR structure was obtained from the protein data bank (pdb ID 3IX3) and the RhlR model was generated by homology modelling as described in [83]. 3-oxo-C12-homoserine lactone and RA are shown in blue and red, respectively. The best binding position of RA with lowest glide score and glide energy is displayed. The structures of 3-oxo-C12-homoserine lactone and rosmarinic acid are shown in the lower part of the figure.