Figure 5

Structural modeling of CsqR. (a–c). Flexible structural alignment of CsqR-l (pink) and CsqR-s models. The main differences between the two structures are indicated with arrows. CsqR-l is pink, CsqR-s-AF is beige, CsqR-s-IT in the open conformation is light blue, CsqR-s-IT in the compact conformation is deep teal. Each CsqR-s model has the same orientation of the C-terminal domain as the CsqR-l model does. (d–g) Molecular docking of sulfoquinovose and lactose to CsqR-l (d), CsqR-s-IT in the open conformation (e), CsqR-s-IT in the compact conformation (f), and CsqR-s-AF (g). The best binding modes of the ligands are shown. Surfaces are colored according to the electrostatic potential values from negative red to positive blue. This result of molecular docking but from a different angle is provided in the Supplementary Figure S12. Results of molecular docking of CsqR-l and CsqR-s with SR, SQG, and glucose are shown in Supplementary Figure S13.