Multi-scale simulations of the T cell receptor reveal its lipid interactions, dynamics and the arrangement of its cytoplasmic region
Fig 5
Cholesterol interactions and clustering of PIP lipids around the TCR-CD3.
(A) Snapshots from the three sets of CGMD simulations (TMO, ECTM, FL) performed in this study. Here, only the protein and the lipid phosphate groups are shown for clarity. (B) Extracellular view of the densities of PIP2, PIP3 and cholesterol molecules in the XY plane of the membrane from all five CGMD simulations combined. The protein was fixed in the center and its TMR orientation is shown below. (C) Normalized average number of PIP2 and PIP3 lipids contacting the protein in all CGMD simulations (TMO, ECTM, FL) versus time. Normalization was done by dividing the number of PIP2 and PIP3 lipid contacts by their respective number in the membrane. The smoothened black lines are a cubic regression of the number of PIP contacts across time. (D) Average residence time of all lipid types in membrane 1 and 2. (E) Interaction of the TCR-CD3 cationic anchor with anionic lipids mapped onto the ECTM structure.