Identification of PrgI Binding Ligands.

Abstract

<p>(A) DDAB NMR spectra in the absence (<i>top</i>) and presence (<i>bottom</i>) of PrgI illustrating changes in NMR intensities (boxed) upon binding PrgI. Both free and bound 1D ¹H NMR spectra were normalized to a constant DMSO signal intensity. (B) Expanded view of the superimposed 2D ¹⁵N-¹H HSQC spectra of the free and DDAB bound PrgI NMR samples. Residues that incur a chemical shift perturbation are boxed. (C) Expanded view of PrgI surface rendered in VMD <a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0007442#pone.0007442-Humphrey1" target="_blank">[78]</a> where residues that incur a chemical shift change are colored blue and DDAB is colored yellow. Co-structure based on NMR determined ligand binding site using AutoDock <a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0007442#pone.0007442-Morris1" target="_blank">[27]</a> and our AutoDockFilter program <a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0007442#pone.0007442-Stark1" target="_blank">[24]</a>.</p