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. 2022 Jan 13;81(4):480–489. doi: 10.1136/annrheumdis-2021-220500

Figure 8.

Figure 8

Molecular dynamics simulations of trimolecular complexes consisting of TCR#16 and DRB1*04:01 associated with either the galactosylated (gal264) (left) or unmodified Col2259-273 peptide (right). Depicted are the root mean squares of fluctuation values for the variable and constant region residues of TCRα and TCRβ within the trimolecular complex over a simulation period of 1000 ns. In complex with the unmodified Col2 peptide, a peak of molecular mobility is detectable carboxyterminal of the TCRβ-CDR2 domain and to a minor degree in TCRα-CDR2 in complex with the gal264Col2 peptide. Most notable is the increase of molecular fluctuations in the constant region of TCR#16 (arrows), especially in the α-chain, also affecting the CαAB loop and clearly much more pronounced in complex with gal264 compared with the unmodified Col2 peptide. CDR, complementarity-determining region; RMS, root mean square; TCR, T-cell receptor.