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Fig. 3 | BMC Structural Biology

Fig. 3

From: DynaDom: structure-based prediction of T cell receptor inter-domain and T cell receptor-peptide-MHC (class I) association angles

Fig. 3

Remodeling of the 2f53 structure. a Superposition of the 11 Vβ starting orientations with respect to the Vα domain (represented in blue color). The average conformation of Vβ is shown in red color. b Hydrogen bonds of the conserved Q-Q interaction at the CoRβ position. Left: misassigned conformation in the experimental crystal structure. Right: proper orientation of the Q residues after application of the Q-flip correction. The picture shows that the interaction between the two residues has been improved as well as the interaction of the residues with their respective environment. c Modeling of the ternary TCRpMHC complex. The Vα, Vβ, and pMHC units are represented in blue, red, and green colors, respectively. The reference crystal structure is depicted in gray color. Left: initial assembly of the complex. Right: final model with an RMSD of 0.61 Å with respect to the crystal structure. Magnifications lenses: conformation of the conserved Q-Q interaction between the Vα and the Vβ domain

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