Fig. 4: The IFC-to-OFC transition uncovered in the MTD simulations.
From: Molecular insights into substrate translocation in an elevator-type metal transporter
Conformational changes of the highlighted structural elements – TM5 (A), TM4 (B), and TM1/TM6 (C). The dark red and yellow-green spheres represent Zn2+ before and after the IFC-to-OFC transition, respectively. D Distance changes between the selected residue pairs throughout the simulation. The Cα atoms of the selected residues are shown as spheres and labeled in the initial IFC model and the OFC-like conformation generated in the simulation. The dashed line indicates the time when the IFC-to-OFC transition occurs at ~180 ns. E Combination of the vertical sliding (left) and the hinge motion (right) of the transport domain. The scaffold domains of the representative BbZIP structures are aligned to reveal the conformational changes of the transport domain. The results of the MTD simulations showing the similar IFC-to-OFC transition are shown in Fig. S10.
