DynaDom: structure-based prediction of T cell receptor inter-domain and T cell receptor-peptide-MHC (class I) association angles


Hoffmann T., Marion A. , Antes I.

BMC STRUCTURAL BIOLOGY, vol.17, 2017 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 17
  • Publication Date: 2017
  • Doi Number: 10.1186/s12900-016-0071-7
  • Title of Journal : BMC STRUCTURAL BIOLOGY
  • Keywords: T-cell recognition, TCR structural modeling, Epitope prediction, Glutamine side chain prediction, Protein domain association angles, Immunoinformatics, Adoptive T-cell therapy, Vaccine design, MAJOR HISTOCOMPATIBILITY COMPLEX, CROSS-REACTIVITY, STRUCTURE VALIDATION, PROTONATION STATES, BINDING-AFFINITY, HYDROGEN-ATOMS, TCR, RECOGNITION, DOCKING, SELF

Abstract

Background: T cell receptor (TCR) molecules are involved in the adaptive immune response as they distinguish between self- and foreign-peptides, presented in major histocompatibility complex molecules (pMHC). Former studies showed that the association angles of the TCR variable domains (Va/V beta) can differ significantly and change upon binding to the pMHC complex. These changes can be described as a rotation of the domains around a general Center of Rotation, characterized by the interaction of two highly conserved glutamine residues.