Allosteric conformational change cascade in cytoplasmic dynein revealed by structure-based molecular simulations
Fig 3
Analysis of the power-stroke process.
(A) A representative trajectory for the AAA1↑ simulation. (B) Local structural change at the interface between the linker and AAA1 in the standard setup simulation. The middle and the right structures represent the pre-power-stroke and an intermediate snapshot structure, respectively. The left-hand cartoon indicates the position of the structure within the entire motor domain. Important interactions are indicated by dashed lines. Atomistic model was reconstructed by the protocol given in Method. (C) Three examples of the conformational change in MTBD/Stalk along scaled time. (D) Average conformational change in MTBD/Stalk along scaled time for power-strokes. The time in each trajectory is scaled.