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. Author manuscript; available in PMC: 2020 May 8.
Published in final edited form as: Chem Rev. 2019 Apr 12;119(9):6086–6161. doi: 10.1021/acs.chemrev.8b00608

Figure 21.

Figure 21

The role of lipids in the H+ transfer reactions of the H+-coupled MATE multidrug transporter. (A) A POPC lipid intruded MATE during the simulation, approaching the H+-binding site D41 with its headgroup. (B) The potential energy surface of H+ transfer from the intruding lipid headgroup to D41 by QM/MM calculations using selected MD snapshots. (C) The optimized structures corresponding to the two local minima in H+ transfer: protonated phosphate group (I) and protonated D41 (II). Adapted with permission from ref 358. Copyright 2016 Elsevier.