Figure 7.

Predicted binding mode of 10IU with the donor binding site of the PARP-2 catalytic domain. (A) The close-view of the donor binding site. (B) Structural alignment of the binding poses of 10IU (green color) with NAD+ (cyan color) and 5-I-Urd (black color). (C) Representative conformations of 10IU from the molecular dynamics trajectory, the conformation with the intramolecular hydrogen bond with the non-bridging α-phosphate oxygen of ADP (bottom) and the conformation with the hydrogen bond with carbonyl oxygen of the heterocyclic base of the modified nucleoside (top) are shown. The molecular surface of the binding site is shown. Hydrogen bonds are depicted as green dashed lines.