Figure 1.

Unfolding of ZF2 during MD simulation of TTP. Conformations of the unfolding C-terminal zinc finger of TTP, sampled from an MD trajectory, are shown at top and correspond to t =37.130 ns (top, left), 37.145 ns (top, center) and 38.420 ns (top, right). Below, the geometry of the zinc coordination in the C-terminal zinc finger of TTP is monitored. In the main figure, the angles between the zinc ion and the zinc coordinating atoms are shown for the first 50 ns: ∡S^C147-Zn²⁺-S^C156 in black, ∡S^C147-Zn²⁺-S^C162 in blue, $\measuredangle {\mathrm{S}}^{C147}-{\mathrm{Zn}}^{2+}-{\mathrm{N}}_{\epsilon }^{H166}$ in red, ∡S^C156-Zn²⁺-S^C162 in green, $\measuredangle {\mathrm{S}}^{C156}-{\mathrm{Zn}}^{2+}-{\mathrm{N}}_{\epsilon }^{H166}$ in cyan and $\measuredangle {\mathrm{S}}^{C162}-{\mathrm{Zn}}^{2+}-{\mathrm{N}}_{\epsilon }^{H166}$ in magenta. In the inset, the distances between the zinc ion and the zinc coordinating atoms are shown: S^C147-Zn²⁺ in black, S^C156-Zn²⁺ in blue, S^C162-Zn²⁺ in red and ${\mathrm{N}}_{\epsilon }^{H166}-{\mathrm{Zn}}^{2+}$ in green.