Figure 8
From: Analyzing protein topology based on Laguerre tessellation of a pore-traversing water network
Key residues and plug contact differences between ligand-free and complexed forms. The key residues were selected by the following criteria on the change ΔA = Acomp − Afree in contact area: ΔA(plug − barrel) < −20 Å2 or ΔA(plug − water) > 20 Å2. The residues are listed horizontally and labelled as in the original PDB file (on the left). On the right, the FepA structure at 86 ns with the ligand is shown in transparent cartoon. The two main water channels (blue and green) are displayed in Laguerre polyhedra. The key residues are shown in spheres: T17 (magenta), S63 (yellow), K89 (red), R98 (orange), R108 (cyan), R132 (white), N135 (pink).
