Fig. 5: Effect of substrate binding on the transition. | Nature Communications

Fig. 5: Effect of substrate binding on the transition.

From: Impact of anionic lipids on the energy landscape of conformational transition in anion exchanger 1 (AE1)

Fig. 5

A Distribution of R730-F532 and R730-F464 distances during SMwST simulations for the apo system. The darkness of the red color indicates the density of sampling. Stars denote the locations of the OF and IF states, averaged from the equilibrium simulations. Colored data points represent average values per SMwST window (0 to 31; scale bar), with connecting lines indicating the refined transition pathway from OF to IF. B Molecular view of the transition state in the apo system from SMwST window 20 as an example, where the R730 interacts with the F464 backbone. C Distribution of R730-F532 and R730-F464 distances in the substrate-bound system. D Molecular view of the transition state in the substrate-bound system SMwST window 17, highlighting the newly formed R730’s contact with F532 due to the hydrogen bond formed between HCO3– and S465 (see text).

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