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. 2022 Nov 17;298(12):102714. doi: 10.1016/j.jbc.2022.102714

Figure 6.

Figure 6

Molecular insights into the presentation of ethylvanillin by MR1. A, cartoon representation of the crystal structure of the A-F7 TCR–MR1–ethylvanillin ternary complex. MR1, gray; β2m, light green; TCRα, pink; CDR1α, olive; CDR2α, orange; CDR3α, yellow; TCRβ, cyan; CDR1β, blue; CDR2β, magenta; CDR3β, brown. Ethylvanillin is shown as green spheres. Electron density of the bound ethylvanillin are 2Fo-Fc (0.8σ level) (B) and Fo-Fc (2.2σ level) (C). Electron density maps are shown in blue and green, respectively. D and E, molecular interactions of CDR2β and CDR3β loops with MR1. CDR2β, magenta; CDR3β, brown; Framework (FW) residues, cyan; MR1, gray. F–H, molecular interactions of CDR1α, CDR2α, and CDR3α loops with MR1. CDR1α, olive; CDR2α, orange; CDR3α, yellow; Framework (FW) residues, pink; MR1, gray. I, molecular interactions of the ethylvanillin and MR1 residues. MR1, gray; ethylvanillin, green sticks. J, superposition of the bound ethylvanillin (EV) (green), HMB (orange), 6-FP (blue), and RL-6-Me-7-OH (pink). Superposition was based on the α1- and α2-domains of MR1. FP, formylpterin; HMB, 2-hydroxy-5-methoxybenzaldehyde; MR1, MHC-I-related protein 1.