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. 2021 Jun 29;6(27):17609–17620. doi: 10.1021/acsomega.1c02159

Figure 6.

Figure 6

Representative conformations of the ligand binding pocket of MD simulations of apo-TNKS2, TNKS2–XAV complex, TNKS2–OLA complex, and apo-TNKS2-CSol. The conformations (A–H) are labeled with (A–H). The conformations (A–H) in this figure correspond to the positions of (A–H) in Figures 3, 5, and S6. The ligand binding pocket is depicted using molecular surface representations. The hydrophilic and lipophilic regions are drawn in purple and green, respectively. The bound ligands (XAV and OLA) are shown using ball-and-stick models. (A) An apo-TNKS2 conformation (23.3 ns). (B–E) Representative conformations (700.6, 414.5, 580.0, and 549.2 ns, respectively) of the TNKS2–XAV complex. (F) A TNKS2–OLA complex conformation (60.4 ns). Conformations (A–D) exhibit the NI-open/AD-closed form. Conformations (E) and (F) exhibit the NI-open/AD-open form. Conformations (G) and (H) are representative conformations of apo-TNKS2-CSol (616.3 and 49.6 ns), which exhibit the NI-open/AD-closed and NI-open/AD-open forms, respectively.