Fig. 6: Comparison between the key transition state (TS8) for the dethreading pathway of ROT9 (left) and ROT11 (right). | Nature Communications

Fig. 6: Comparison between the key transition state (TS8) for the dethreading pathway of ROT9 (left) and ROT11 (right).

From: Programmable molecular dethreading towards tunable drug release

Fig. 6: Comparison between the key transition state (TS8) for the dethreading pathway of ROT9 (left) and ROT11 (right).The alternative text for this image may have been generated using AI.

The top illustration shows the structures around the macrocycles (side-on view). Atoms other than the skeletal atoms and the interaction-relevant hydrogen atoms were hidden for visual clarity. The reference plains (shown in transparent yellow) are the best-fit planes of the macrocycle. The bottom plots show the electron density (darker red-green-blue colormap with red/blue corresponding to 0–0.3 a.u.) and RDG map (brighter rainbow colormap with the blue to red color scale corresponding to 0.15–0.65 a.u.) which shows the weak interactions, in the best-fit plane of the 24-membered-ring66,67.

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