Figure 2 | Scientific Reports

Figure 2

From: Details of hydrophobic entanglement between small molecules and Braun’s lipoprotein within the cavity of the bacterial chaperone LolA

Figure 2

BLP binds to LolA even when two or three inhibitor molecules are present. (A) The chemical structure of MAC13243 inhibitor. (B) Snapshots at different time points during a simulation of LolA and BLP with three MAC molecules (red, pink, magenta) bound in the hydrophobic cavity. Residue F90 is labelled. (C) Minimum distance between the BLP lipids and F90 from simulations with two (left) and three (right) MAC inhibitors. Results are from three independent simulations. The insert illustrates hydrophobic entanglement of BLP lipids and three MAC molecules from one of the simulations.

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