STING's two activation routes diverge in dynamics: ligand binding clusters fluctuations at the lid, SAVI mutations reorganize around a1b1
Molecular dynamics trajectories no longer have to be read only through per-residue fluctuations. Low-population, state-dependent coupling signals were previously hard to separate from high-dimensional trajectories. After compressing each residue pair's side-chain heavy-atom mean-distance time series into a 25-dimensional latent space, then clustering and building networks, the ligand-bound state is dominated by lid residue pairs, while the SAVI-associated multi-mutant shifts to an a1b1-enriched, cross-protomer organization involving residue 281.