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T cell receptor cross-reactivity is a fundamental property of the immune system and is implicated in numerous autoimmune pathologies, the molecular mechanisms by which T cell receptors can recognize and respond to diverse ligands are incompletely understood. In the current study we examined the response of the human T cell lymphotropic virus-1 (HTLV-1) Tax-specific T cell receptor (TCR) A6 to a panel of structurally distinct haptens coupled to the Tax 11-19 peptide with a lysine substitution at position 5 (Tax5K, LLFG[K-hapten]PVYV). The A6 TCR could cross-reactively recognize one of these haptenated peptides, Tax-5K-4-(3-Indolyl)-butyric acid (IBA), presented by HLA-A*0201. The crystal structures of Tax5K-IBA/HLA-A2 free and in complex with A6 reveal that binding is mediated by a mechanism of cooperative conformational plasticity involving conformational changes on both sides of the protein-protein interface, including the TCR complementarity determining region (CDR) loops, Valpha/Vbeta domain orientation, and the hapten-modified peptide. Our findings illustrate the complex role that protein dynamics can play in TCR cross-reactivity and highlight that T cell receptor recognition of ligand can be achieved through diverse and complex molecular mechanisms that can occur simultaneously in the interface, not limited to molecular mimicry and CDR loop shifts.","bibjson":{"author":[{"initials":"SJ","lastname":"Gagnon","name":"Gagnon SJ"},{"initials":"OY","lastname":"Borbulevych","name":"Borbulevych OY"},{"initials":"RL","lastname":"Davis-Harrison","name":"Davis-Harrison RL"},{"initials":"RV","lastname":"Turner","name":"Turner RV"},{"initials":"M","lastname":"Damirjian","name":"Damirjian M"},{"initials":"A","lastname":"Wojnarowicz","name":"Wojnarowicz A"},{"initials":"WE","lastname":"Biddison","name":"Biddison WE"},{"initials":"BM","lastname":"Baker","name":"Baker BM"}],"identifier":[{"id":"10.1016/j.jmb.2006.08.045","type":"doi"},{"id":"16962135","type":"pubmed"}],"issue":["1"],"journal":{"iso_abbreviation":"J. Mol. 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