Figure 4
From: Raltegravir: molecular basis of its mechanism of action
Modeling of Mg binding by raltegravir. Top: Two different modes of Mg coordination, A- Mg chelation by oxadiazole-2-carboxylate (in E-conformation) and B - Mg chelation by the β-keto enol group of carbonylamino-1-Nalkyl- 5-hydroxypyrimidione (in Z-conformation) (docked on the IN/5-CITEP complex by Autodock 4.0) (64). Bottom: C - Mg chelation by the β-keto enol group (docked on the 1BL3 crystal structure by GOLD 3.2) (84) and D - Two-metal coordination by raltegravir (induced-fit docking on the IN•DNA complex)(5). The chelating centers, O and N, and Mg cations are shown in red, blue and magenta, respectively.