THLANet: A deep learning framework for predicting TCR-pHLA binding in immunotherapy applications
Fig 5
Validation of the T-cell receptor–human leukocyte antigen (TCR-pHLA) network (THLANet) in identifying critical sites within the three-dimensional (3D) crystal structure.
(a) The complementarity-determining region 3 (CDR3) residues in the middle of the TCR sequence exhibited significant changes in scores predicted by THLANet, as validated through alanine scanning mutagenesis. The CDR3 sequence was divided into five equal-length segments for the alanine scanning analysis. (b-c) Predicted score changes for amino acid residues in the CDR3 of an example TCR–peptide-major histocompatibility complex TCR-pMHC structure (PDB ID: 8GON). The 3D structure of 8GON is illustrated: green, CDR3 of the TCRβ chain; magenta, TCRα chain; tints, other regions of the TCRβ chain; violet, antigen.