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Figure 4
Representative trajectories between the one-RBD-up state and the two-RBD-up state indicate a significant preference to cooperative conformational changes. (a) The embeddings in the latent space and the density maps with the masks on RBD-A and RBD-B of the path connecting 1U-A and 2U-A indicate the existence of cooperativity between RBD-A and RBD-B. The masks were colored according to the sliced-Wasserstein distance (SWD) to the closed state. The conformation moved towards the closed state before transitioning to the two-RBD-up state according to the trajectory in the latent space and the SWD. (b) The line plot shows the SWD in RBD-A and RBD-B from CL-A of every 20 frames along all the representative trajectories. The weighted averages of the SWD in RBD-A and RBD-B of the representative paths were computed to provide an overview of the trend. A drop in RBD-A's SWD, as well as its weighted average, was observed before the SWD of both RBD-A and RBD-B increased.

IUCrJ
Volume 13| Part 4| July 2026|
ISSN: 2052-2525
https://doi.org/10.1107/S2052252526004513