Table 2 EmrE to F4-TPP+ distances extracted from the NMR-refined structural ensemble.

From: Structure and dynamics of the drug-bound bacterial transporter EmrE in lipid bilayers

 

Monomer A

Monomer B

P—E14 Cδ

5.6 ± 0.3 Å

7.5 ± 1.0 Å

P—Y40 Oζ

6.8 ± 0.5 Å

16.7 ± 0.3 Å

P—Y60 Oζ

9.8 ± 0.7 Å

5.9 ± 0.4 Å

P—W63 Nε

6.0 ± 0.4 Å

5.6 ± 0.3 Å

Min. F a—E14 Cδ

4.6 ± 0.5 Å

6.5 ± 0.7 Å

Min. F a—Y40 Oζ

6.2 ± 0.6 Å

12.2 ± 0.4 Å

Min. F a—Y60 Oζ

6.9 ± 0.4 Å

5.6 ± 0.5 Å

Min. F a—W63 Nε

5.8 ± 0.3 Å

5.7 ± 0.4 Å

F13 b—E14 Cδ

8.7 ± 0.6 Å

6.5 ± 0.7 Å

F13 b—Y60 Oζ

6.9 ± 0.4 Å

5.6 ± 0.5 Å

F13 b—W63 Nε

5.8 ± 0.3 Å

5.7 ± 0.3 Å

  1. The average distances and standard deviations are from the ensemble of 10 lowest-violation structures in the final 170  ns of the two MD trajectories.
  2. aDistances of the nearest fluorine to protein atoms.
  3. bDistances from the F13 atom, which resides in an aromatic box formed by W63 and Y60, to protein atoms.
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