Figure 5.

(a) ChimeraX [15] graphical representations of the complex and (b) imino proton region of the 1D NMR titration spectra of TP3-T6 with ABT888. The complex at TP3-T6 was obtained by molecular docking and optimized by molecular dynamics (MD), and it is represented as a side view of the ghostly-white solvent-accessible surface (SAS) of the TP3-T6 target. The nucleotides are rendered in stick and filled rings: cytosine in yellow, guanine in green, and thymine in blue. ABT888 is represented as van der Waals (vdW) spheres. The imino proton regions of the 1D NMR titration spectra were recorded at 25 °C in H₂O/D₂O (9:1), 20 mM of KH₂PO₄, and 70 mM of KCl pH = 7.0, at different R = [ABT888]/[DNA] ratios.