Fig. 3: Metal release from the M1 site into the cytoplasm revealed by MTD simulations.
From: Molecular insights into substrate translocation in an elevator-type metal transporter
A Free energy surface map of metal coordination upon metal release via Path 1 in the first scenario. CV1 represents the distance from the metal ion to the protein center of mass, and CV2 is the number of non-hydrogen atoms within 4 Å of the metal. The shown data are from one out of three independent simulations. The results of the other two simulations are shown in Fig. S8A. B Snapshots of the overall structure of the transporter and metal coordination at the selected local minima in (A). The red arrows indicate the vertical positions of the metal when it moved from the M1 site to the M3 site via Path 1. In State V, the metal is bound at the M3 site. C Structural rearrangements (red arrows) of the IL2 and the cytoplasmic portions of TM4 and TM5 upon metal released into the cytoplasm via Path 2 (dashed curve arrow) in the second scenario. The structural modes before and after metal release into the cytoplasm are colored in orange and green, respectively. The shown data are from one out of four simulations. The results of the other three simulations are shown in Fig. S8B.
