Figure 4

Pictorial representation of the major cliques/communities and water coordination around Zn²⁺. Pictorial representation of the major cliques and communities in (a) LuxS_apo, (b) LuxS+SRH, (c) LuxS+2SRH, (d) LuxS+KRI, and (e) LuxS+2KRI (upper panels). For LuxS_apo, LuxS+SRH, and LuxS+KRI all communities are plotted whereas for LuxS+2SRH and LuxS+2KRI, only the giant communities around the active sites are plotted for the sake of clarity [upper panel]. The two different subunits are represented as transparent surface and are coloured differently. The clique and community residues are represented as van der Waals spheres and coloured according to the subunit to which they belong. The ligand and Zn²⁺ are also given in van der Waals representation and coloured red and blue respectively. In the lower panel, water coordination to Zn²⁺ is depicted for the five systems (LuxS_apo-LuxS+2KRI). The active sites are highlighted in the figure with the Zn²⁺ being depicted as blue van der Waals spheres and the coordinated water molecules are represented as dark pink sticks. The ligand molecules are depicted as dark grey line representation.