Table 1.

The TCR-CD1d-Ag and TCR-MR1-Ag test cases

PDB code
Complex	TCR	Ligand	TCR name	TCR type	Ligand name	Binding RMSD 1, Å	Difficulty 2
3HUJ [15]	2EYS [16]	1ZT4 [17]	NKT15	Type I NKT	CD1d-α-GalCer	1.04	Rigid
4EI5 [5]	4EI6 [5]	2AKR [18]	XV19	Type II NKT	CD1d-sulfatide	1.08	Medium
4LHU [9]	4LFH [9]	1ZT4 [17]	9C2	γδ	CD1d-α-GalCer	0.90	Rigid
4MNG [10]	4MNH [10]	4MQ7 [10]	DP10.7	γδ	CD1d-sulfatide	0.68	Rigid
4L4T [8] 3	4DZB [19] 3	4GUP [3]	MAIT	MAIT	MR1-6FP	0.87	Rigid

¹Backbone atom root-mean-square distance between interface residues in the bound structure and corresponding residues in the unbound structures.

²Docking difficulty, based on extent of binding conformational changes [20].

³The bound and unbound MAIT TCRs are closely related, with nearly identical α chains; the differing β chains (TRBV6 in 4L4T and TRBV20 in 4DZB) were excluded from RMSD calculations and evaluation of docking predictions.