Figure 3: CeS state coordination of choline in the S1-binding site of BetP-G153D. | Nature Communications

Figure 3: CeS state coordination of choline in the S1-binding site of BetP-G153D.

From: Substrate-bound outward-open state of the betaine transporter BetP provides insights into Na+ coupling

Figure 3

(a) Typical coordination of choline (black sticks) during the MD simulations by TMH1′ and TMH6′ (cartoon helices). Key residues (sticks) and water molecules (ball-and-stick) are shown. Non-covalent interactions are shown as dashed lines. (b) Distances were measured between the N atom of choline and the center of mass of the side chains in the tryptophan box (W377, W374 and W377), or between the hydroxyl oxygen of choline and the N backbone atom of G151 or the closest carboxyl oxygen atom of D153. The distribution was calculated over three trajectories, each 200 ns long.

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