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Figure 7
Backbone dihedral angle distributions as extracted from ligand-free and ligand-bound MD simulations of WT FimH and the Y48A and Y137A mutants. The probability 〈x〉 of finding the (a) 136 φ, (b) 136 ψ and (c) 48 φ dihedral angles at a certain value is plotted as extracted from ligand-free (LF) simulations (black) or simulations with HM (cyan) or BF (orange) bound to WT (left), Y48A (middle) and Y137A (right) FimH. The distributions were calculated over a total of 3 × 50 ns MD trajectories. The arrows indicate the conformational change upon ligand binding, which is only observed in the WT.

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