Table 1.
Decomposed per-residue energetic profiles for the case study TCR and TCRm complexes, grouped by pMHC region (peptide, MHC α1 helix, or MHC α2 helix).
| Antigen | Name [PDB] | TCRm/TCR | Peptide Hotspots1 | Num. Peptide/α1/α2 Hotspots |
|---|---|---|---|---|
| WT1 | ESK1 [4WUU] | TCRm | RMFPNAPYL | 0/0/0 |
| 11D06 [7BBG] | TCRm | RMFPNAPYL | 0/1/0 | |
| a7b2 [6RSY] | TCR2 | RMFPNAPYL | 1/0/0 | |
| NYESO-1 | 3M4E5 [3GJF] | TCRm | SLLMWITQV | 1/1/0 |
| sp3.4 [6Q3S] | TCR | SLLMWITQV | 2/0/0 | |
| NYE_S3 [6RP9] | TCR2 | SLLMWITQV | 0/0/0 | |
| NYE_S2 [6RPA] | TCR2 | SLLMWITQV | 1/0/0 | |
| NYE_S1 [6RPB] | TCR2 | SLLMWITQV | 1/0/0 | |
| p53_R175H | H2 [6W51] | TCRm | HMTEVVRHC | 1/0/0 |
| 12-6 [6VRM] | TCR | HMTEVVRHC | 1/0/0 | |
| 38-10 [6VRN] | TCR | HMTEVVRHC | 1/0/0 | |
| 1a2 [6VQO] | TCR | HMTEVVRHC | 1/0/0 |
1‘Hotspots’ are defined as residues predicted to have an attractive per-residue contribution of ≥ 7 kcal/mol to free energy based on DECOMP analysis (bold red text). ‘Semi-hotspots’ are defined as residues that contribute between -4 and -7 kcal/mol (bold black text). 2Affinity-enhanced TCRs.