Modeling T cell receptor recognition of CD1-lipid and MR1-metabolite complexes.

ABSTRACT:

Background

T cell receptors (TCRs) can recognize diverse lipid and metabolite antigens presented by MHC-like molecules CD1 and MR1, and the molecular basis of many of these interactions has not been determined. Here we applied our protein docking algorithm TCRFlexDock, previously developed to perform docking of TCRs to peptide-MHC (pMHC) molecules, to predict the binding of αβ and γδ TCRs to CD1 and MR1, starting with the structures of the unbound molecules.

Results

Evaluating against TCR-CD1d complexes with crystal structures, we achieved near-native structures in the top 20 models for two out of four cases, and an acceptable-rated prediction for a third case. We also predicted the structure of an interaction between a MAIT TCR and MR1-antigen that has not been structurally

SUBMITTER: Pierce BG 

PROVIDER: S-EPMC4261541 | biostudies-literature | 2014 Sep

REPOSITORIES: biostudies-literature