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. 2018 Jul 23;7:e37342. doi: 10.7554/eLife.37342

Figure 5. Effect of FH2 domains on the barbed end configurations of actin five-mer filaments before the addition of actin subunit A1.

(A) The helical twist angles between actin subunits A2 and A3 as a function of time during 350 ns of all-atom MD simulations (replica 1) of the FH2 domains of Bni1, Cdc12 and mDia1 associated with the actin filament five-mer consisting of subunits A2, A3, A4, A5 and A6. The initial structures in these simulations were generated by removing subunits A1 and A7 at the end of 200 ns all-atom simulations of the FH2 domains of Bni1, Cdc12 and mDia1 associated with the actin filament seven-mer. (B, C) Comparison of the distributions of angles between actin subunits A2 and A3 during the last time intervals of two independent simulations (replica 1 and replica 2). (B) The last 50 ns of the 350 ns simulations. (C) The last 20 ns of the 200 ns simulations. (D–F) The number of contacts between the lasso, knob and post regions of the FH2 domains and actin subunits A2 and A3 as a function of time during 350 ns of the all-atom MD simulations (replica 1).

Figure 5—source data 1. Twist angles between actin subunits as a function of time.
Helical twist angles between subunits of five-mer filaments (A2–A3, A3–A4 and A4–A5) associated with three different formin FH2 dimers during all-atom MD of two independent simulations (replica 1 and replica 2). The angles are outputted at every 20 ps during the time intervals given in Figure 5.
elife-37342-fig5-data1.zip (1.9MB, zip)
DOI: 10.7554/eLife.37342.017

Figure 5.

Figure 5—figure supplement 1. The interactions of FH2 domains (post regions) with an actin filament and the barbed end configuration.

Figure 5—figure supplement 1.

The correlations for the number of contacts between the post regions of the FH2 domains and actin subunits (A2 and A3) and the distributions of twist angles of A2-A3 during 350 ns all-atom MD simulations of five-mer filaments.
Figure 5—figure supplement 2. The interactions of FH2 domains (lasso and knob regions) with an actin filament and the barbed end configuration.

Figure 5—figure supplement 2.

The correlations for the number of contacts between the lasso and knob regions of the FH2 domains and actin subunits (A2 and A3) and the distributions of twist angles of A2-A3 during 350 ns all-atom MD simulations of five-mer filaments.