A Computational Perspective on Differences Between MHC-I and MHC-II in TCR-pMHC Structure Prediction Resources Review and Benchmarking

This dataset comprises the benchmarking dataset and corresponding results for five TCR–pMHC complex modeling tools—AlphaFold2, AlphaFold3, TCRmodel2, tFold-TCR, and TCR-pHLA_ModellerS—and includes five CSV tables:PIBB_20260015_Table_S1.csv: Provides detailed information on the 35 TCR–pMHC complexes included in this study for benchmarking.PIBB_20260015_Table_S2.csv: Provides detailed information on the 5 MHC class II complexes included in this study, including their N-terminal and C-terminal peptide flanking region (PFR) sequences.PIBB_20260015_Table_S3.csv: Lists the corresponding positions of CDR residues for the 35 TCR–pMHC complexes retrieved from the Immune Epitope Database (IEDB), comprising a total of 201 records.PIBB_20260015_Table_S4.csv: Presents a comparison between the computed results and the CDR rigidity/flexibility annotations provided by the ITsFlexible tool, comprising a total of 488 records.PIBB_20260015_Table_S5.csv: Provides the calculated results of CDR conformational consistency, comprising a total of 48 records.