Fig. 3.

GXM10-Ac₃ structural model. (A) The averaged MD structure of GXM10-Ac₃ (GXM10ref) is consistent with NMR-derived experimental parameters. The resulting model has an extended Man backbone with each contiguous Man ring-axis in an antiparallel orientation (green), which results in the Xyl (orange) and GlcA (blue) branches alternating sides alongside the Man backbone. The Man[I] and Man[V] O-acetyl groups (raspberry) align on the same side of the Man backbone while Man[VII] 6Ac and GlcA carboxyl side chain align approximately on the opposite side. (B) Spread of orientations of the GlcA branch relative to the Man to which is linked (500 overlayed structures from the last 500 ns MD trajectory of GXM10-Ac₃), showing broad freedom of movement which fluctuates between a “face-on” and “edge-on” orientation. Similar results are obtained for all branches.