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. 2021 Oct 6;22(19):10803. doi: 10.3390/ijms221910803

Figure 10.

Figure 10

Simultaneous binding of TBA or NU172 (exosite I) and HD22_27mer (exosite II) to thrombin. MD studies [111,112] have shown that the HD22_27mer binding at the exosite II favors conformations of exosite I that are prone to the TBA/NU172 association (on the top) and vice versa (on the bottom). The conformational variations of the exosite I region between free (black) and HD22_27mer-bound (dark green) thrombin is highlighted in the inset on the top. Similarly, the conformational rearrangements of the protein C-terminus belonging to the exosite II between free (black) and TBA-bound or NU172-bound (dark green) thrombin is highlighted in the inset on the bottom. The crystallographic structures of the ternary complexes are shown in the middle (the PDB entries are reported within brackets).