dc.creator | Antipas, G. S. E. | en |
dc.creator | Germenis, A. E. | en |
dc.date.accessioned | 2015-11-23T10:22:29Z | |
dc.date.available | 2015-11-23T10:22:29Z | |
dc.date.issued | 2015 | |
dc.identifier | 10.1016/j.dib.2015.02.021 | |
dc.identifier.issn | 23523409 | |
dc.identifier.uri | http://hdl.handle.net/11615/25656 | |
dc.description.abstract | 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. © 2015 The Authors. | en |
dc.source | Data in Brief | en |
dc.source.uri | http://www.scopus.com/inward/record.url?eid=2-s2.0-84926176306&partnerID=40&md5=d3b788dbc7ca45b7f73685bf0161679e | |
dc.subject | Biochemistry | en |
dc.subject | CD8+ | en |
dc.subject | Class I MHC | en |
dc.subject | Cytotoxic Lymphocytes | en |
dc.subject | Immunology | en |
dc.subject | Materials Science | en |
dc.subject | Protein-protein interactions | en |
dc.subject | Quantum Chemistry | en |
dc.title | The quantum chemical causality of pMHC-TCR biological avidity: Peptide atomic coordination data and the electronic state of agonist N termini | en |
dc.type | journalArticle | en |