Fig. 3.

β-Lobe is a highly dynamic domain compared to clamp. (A) The open and closed conformations of β-lobe are shown as magenta and black, respectively. The β-lobe opening angle is defined as the dihedral angle formed by the center of mass of four groups of residues represented by the C-α atoms: 1) β’877 to 889, 2) β’938 to 943, 3) β’786 to 793, and 4) β142 to 325. (B) Distribution of β-lobe opening angle in each metastable state is shown. The open β-lobe state consists of structures having β-lobe opening angle larger than μ + 1.5σ, where μ and σ is the average and SD of all MD trajectories. The closed β-lobe state consists of the structures having β-lobe opening angle smaller than μ − 1.5σ. (C) Average transition time values of β-lobe opening in all the dataset and each metastable state. The opening of the β-lobe is two to three orders of magnitude faster than the clamp opening.