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Fig. 1 | BMC Immunology

Fig. 1

From: Conformational flexibility of a free and TCR-bound pMHC-I protein investigated by long-term molecular dynamics simulations

Fig. 1

Left panel: Cartoon representation of the pMHC-TCR complex from the crystal structure 3KPS with domains MHC α1 (blue), MHC α2 (red), MHC α3 (ochre), MHC β-sheet (lime), MHC β2-microglobulin (silver), peptide (black), TCR constant domain Cα (orange), TCR constant domain Cβ (yellow), TCR variable domain Vα (cyan), and TCR variable domain Vβ (purple). Right panel top: Surface representation of the (partially overlapping) binding pockets A (blue), B (yellow), C (orange), D (cyan), E (red), and F (green). Right panel bottom: Licorice representation of the peptide consisting of nine residues (position 1: Glu, blue; position 9: Tyr, green) with their N- and C-termini buried in the binding pockets A (blue) and F (green), respectively. The figures were prepared using VMD version 1.9.3 [50] (University of Illinois, Urbana-Champaign, IL, USA)

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