Table 2 I.29, 8F10, and T1D3 TCR contacts with their ligand.

AA, amino acid. BSA, buried surface area, Å2 (% of total BSA).

V domainCDR
loop
I.29 TCR to
IAg7-8E9E6ss
8F10 TCR to
IAg7-8G9E
T1D3 TCR to
DQ8-8E9E11ss
CDR
AA
No. of atom-to-atom
contacts to*
CDR
AA
No. of atom-to-atom
contacts to*
CDR
AA
No. of atom-to-atom
contacts to*
βPeptideαβPeptideαβPeptideα
126D130 N126T10
27T727S319
28A328I2
30S429 N127
BSA104.4 (12.2)BSA14.7 (1.6)BSA165.8 (15.4)
248D148L2
50R1850R2250R36
51S151S5
52N1352 N1052N17
56 K7
BSA135.1 (15.8)BSA152.5 (16.6)BSA173.3 (16.1)
393R2
94S1194R2692A3
95N163695G393G78
96S13296S39394Y1125
97G51397G2595N153
98G598G796Q21813
100N699S4
101Y1
BSA330.8 (38.6)BSA358.1 (38.9)BSA299.6 (27.9)
395A294L61395A33
97L62395G8596G6
98G196G497N24
99Y3297D498T14
100Y3
BSA175.2 (20.4)BSA228.1 (24.8)BSA116.9 (10.9)
251R550F815
48Y2251S4
52S155R22
56N13
BSA29.6 (3.4)BSA68.1 (7.4)BSA189.6 (17.6)
129Q1726N728G1
28N21130R5307
29N831S1
BSA82.3 (9.6)BSA99.0 (10.8)BSA130.5 (12.1)
Total contacts1177223885981145119109
Total BSA857.3 (100)920.4 (100)1075.7 (100)

*Atom-to-atom distances, ≤4.5 Å.

†Amino acids in boldface interact with p8 of the peptide.