The quantum chemical causality of pMHC-TCR biological avidity: Peptide atomic coordination data and the electronic state of agonist N termini

• Published in: Data in brief Vol. 3; no. C; pp. 180 - 184
• Main Authors: Antipas, Georgios S.E., Germenis, Anastasios E.
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier Inc 01.06.2015; Elsevier
• Subjects: agonists; ammonium; antagonists; Biochemistry; CD8; Class I MHC; Cytotoxic Lymphocytes; Data; data collection; density functional theory; humans; Immunology; major histocompatibility complex; Materials Science; metadata; peptides; Protein–protein interactions; protonation; Quantum Chemistry; quantum mechanics; synapse; T-lymphocytes; Materials Science; Quantum Chemistry; Immunology; Protein–protein interactions; CD8; Biochemistry; Class I MHC; Cytotoxic Lymphocytes
• ISSN: 2352-3409; 2352-3409
• DOI: 10.1016/j.dib.2015.02.021

The quantum state of functional avidity of the synapse formed between a peptide-Major Histocompatibility Complex (pMHC) and a T cell receptor (TCR) is a subject not previously touched upon. Here we present atomic pair correlation meta-data based on crystalized tertiary structures of the Tax (HTLV-1) peptide along with three artificially altered variants, all of which were presented by the (Class I) HLA-A201 protein in complexation with the human (CD8+) A6TCR. The meta-data reveal the existence of a direct relationship between pMHC-TCR functional avidity (agonist/antagonist) and peptide pair distribution function (PDF). In this context, antagonist peptides are consistently under-coordinated in respect to Tax. Moreover, Density Functional Theory (DFT) datasets in the BLYP/TZ2P level of theory resulting from relaxation of the H species on peptide tertiary structures reveal that the coordination requirement of agonist peptides is also expressed as a physical observable of the protonation state of their N termini: agonistic peptides are always found to retain a stable ammonium (NH3+) terminal group while antagonist peptides are not.