Figure 2.

Putative dynamics model of CD1b‐bound mycolic acids (MAs). Representation of the molecular simulation of mycolic acids when bound to CD1b showing the chain functional groups at the start of simulation (red spheres) and at the end of simulation (green spheres). The model predicts that MAs immunogenic for GEM18 TCR have meromycolate chains that are highly fluid within the CD1b pocket whereas less immunogenic chains are not fluid due to functional group trapping within crevices found in the CD1b pocket (upper panels). Immunogenic lipids have head groups that are less mobile and ‘sink’ into position to allow GEM18 TCR recognition, whereas less immunogenic lipids have head groups that are mobile or ‘unstable’, which do not position correctly to allow productive GEM18 TCR recognition (lower panels).33