Fig. 3: Molecular changes in the βT7 gating loop allow ligand release. | Nature Communications

Fig. 3: Molecular changes in the βT7 gating loop allow ligand release.

From: Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography

Fig. 3: Molecular changes in the βT7 gating loop allow ligand release.The alternative text for this image may have been generated using AI.

A Within nanoseconds, the light-induced isomerization and relaxation repositions the A ring of azo-CA4 closer to the βT7 loop (green), which acts like a lid on the colchicine site. Further reorganizations (black arrows) in the microseconds open a channel between the βH8 helix and the βT7 loop. In the millisecond range, the βT7 loop is folded back and packed against residues of the empty binding pocket. B Opening of a release pathway through relocation of the βT7 loop in the 1 ms structure is illustrated by the position of βLeu246 (green sticks and surface) at the indicated time delays. C The release pathway (red spheres) plotted onto the 1 ms structure. D The experimentally deduced unbinding pathway of azo-CA4 is confirmed by MD simulations. The small red spheres depict the centers of masses of ligand atoms, plotted every 50 frames along the simulation.

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