 | Acta Crystallographica Section D Acta Crystallographica Section D BIOLOGICAL CRYSTALLOGRAPHY |
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![[Figure 5]](be5250fig5mag.jpg)
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Figure 5
(a, b) Interactions of AlgE with AlgK (left-hand panels) and alginate (right-hand panels). (a) The two observed AlgE–AlgK interactions in the presence of the membrane as generated by CGMD simulations. The end-to-end pose (top) was observed in two of five simulations, with an end-to-side pose (bottom) observed in the remaining three. (b) Pore profile of the end-to-end configuration in (a) converted to atomistic resolution. Blue corresponds to an open channel (radius > 2.3 Å), green corresponds to single-file water (1.2 Å ≤ radius ≤ 2.3 Å) and red corresponds to a fully closed channel (radius < 1.2 Å). The only constriction observed is in the mobile loop region. (c) Typical pore profile of the static AlgE crystal structures, highlighting the constriction around the Thr103–Ser351 region that prevents the passage of alginate. Surface coloured as in (b). (d) Alginate docked into a protein structure taken from a frame during simulation of citrate exit, where the constriction site is fully open. The position of citrate within this region is shown as a blue surface. Alginate is shown as a mesh with O atoms coloured red and C atoms coloured cyan. (e) Key protein–alginate interactions observed during an unbiased simulation of alginate within the pore beginning from the docked pose shown in (c). Alginate remains stable within the pore for the duration of the simulation. The cationic citrate-binding site region is shaded. |
![[Figure 5]](be5250fig5.jpg)
| BIOLOGICAL CRYSTALLOGRAPHY |
ISSN: 1399-0047
