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. Author manuscript; available in PMC: 2022 Sep 10.
Published in final edited form as: ACS Infect Dis. 2021 Aug 11;7(9):2650–2665. doi: 10.1021/acsinfecdis.1c00100

Figure 4.

Figure 4.

(A) Cryo-EM structure of AcrAB−TolC (PDB ID: 5NG5).71 Individual subunits of TolC (purple), AcrA (green), and AcrB (blue) are shown in a surface representation. A single monomer of AcrA is shown as a cartoon and colored by domain (α-hairpin = green, lipoyl = orange, β-barrel = yellow, membrane proximal (MP) = red). Sites I−IV used for docking are labeled. Top binding poses of (B) o-substituted cinnamoyl compound 2 (green) and (C) p-substituted cinnamoyl derivative 11 (gray) from AcrA docking. AcrA is shown as a cartoon and colored by domain with nearby residues shown as sticks and polar interactions represented by dashed yellow lines. Top site III docking poses of (D) o-substituted and (E) p-substituted cinnamoyl derivatives. Analogs are shown as sticks, and AcrA is shown as a surface and colored by residue type (hydrophobic = white, polar = cyan, positive = blue, negative = red, aromatic = magenta, proline = light green, glycine = dark green).