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. 2011 Feb 2;6(2):e16691. doi: 10.1371/journal.pone.0016691

Figure 1. NSC-124854 complex with the simulated structure of Pol-β.

Figure 1

Panel A shows the predicted interaction of NSC-124854 based on the crystal structure of Pol-β. Pol-β is shown in gold and side-chains predicted to form contacts with NSC-124854, Asp17 and Arg89, are depicted with gold for carbon, blue for nitrogen and red for oxygen. The APC binding pocket residues, Thr79, Lys81, Arg83 of Pol-β are shown as spheres colored gray for carbon, blue for nitrogen and red for oxygen. Polar contacts are depicted as yellow dashed lines between NSC-124854 and Pol-β residues Lys81 and Arg89. The figure was made with PyMol. Panel B depicts Pol-β-ligand interactions predicted based on the posed molecular docking orientation of NSC-124854. Interactions mediated by hydrogen bonds (green) and by hydrophobic (gray) contacts are shown. NSC-124854 and Pol-β are shown in black for carbon, blue for nitrogen and red for oxygen. Inter-atomic bonds of NSC-124854 are shown in magenta. Inter-atomic bonds of Pol-β are shown in gold. Hydrogen bonds are indicated by dashed lines between the atoms involved, while hydrophobic contacts are represented by an arc with spokes radiating towards the NSC-124854 atoms they contact. The contacted Pol-β atoms are shown with spokes radiating back. The figure was made with HBPLUS and LigPlot.