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. 2011 May 3;6(5):e19529. doi: 10.1371/journal.pone.0019529

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Li et al.

This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are properly credited.

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(a)The electrostatic potential map of a longitudinal section drawing of res-RolR calculated with deletion of the resorcinol molecule showing the internal binding pocket between RolR and resorcinol. (b)The section around the resorcinol of the binding pocket fitting to a resorcinol molecule and two water molecules highlighted the water-mediated interactions between resorcinol and RolR. (c) The 2Fo-Fc (blue) and Fo-Fc (red) omit map around the bound resorcinol molecule, contoured at 1σ and 3σ respectively. (d) The recognition mode between RolR and resorcinol unique in a water molecules-mediated hydrogen bond network. The sidechains of residues involved in ligand recognition and water molecules are shown in ball-and-stick, with atoms O, N and C in red, blue and green, respectively.