Figure 7.

Analysis of overlap geometry from molecular dynamics simulations show ATM-3507 results in bending and twisting of the overlap. (a) The overlap twisting angle theta (θ) and bending angle omega (ω) were measured for the Tpm overlap using the previously published definitions³⁷ (red ribbons are C-terminal chains and cyan ribbons are N-terminal chains). (b) θ and ω were measured for each frame of the 30–40 ns MDS and the average and standard deviations are shown. For comparison, the previously published values for skeletal muscle and smooth muscle Tpm are also tabulated³⁷. The values suggest that the presence of the compound leads to a pronounced twisting and bending of the overlap. (c,d) The θ and ω angles are plotted as a function of simulation time for the unliganded Tpm3.1 overlap model (cyan) and the Tpm3.1-ATM-3507 complex simulation (green).