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. 2021 Oct 26;120(23):5355–5370. doi: 10.1016/j.bpj.2021.10.026

Figure 5.

Figure 5

Schematic representation and scatter plots of φ and θ angles. (A) A schematic representation of the angles considered for calculation. H, the hinge region, is the center of a system defined by x (parallel to R1R2), y (perpendicular to x and defined by the plane R1R2H), and z. φ and θ are the spherical polar representation of vectors going from H to Met34 on Fab1(F1) and Met34 on Fab2 (F2). (B) Scatter plots of the φ and θ angles computed for aglycosylated, G0, and G0F antibodies, pointing out the very similar behavior of Fab2 domains and the different exploration performed by Fab1. (C) Structural superposition of 10 conformations per mAb sampled during the MD, showing comparable orientations of Fab2 domains and different orientations of Fab1. In the plots, φ- and θ-values of Fab1 are colored in light blue (aglycosylated), light green (G0), and light orange (G0F); values of Fab2 are colored in dark blue (aglycosylated), dark green (G0), and dark orange (G0F). Structures are rendered as ribbons colored with the same color code. To see this figure in color, go online.