Large-scale characterization of peptide-MHC binding landscapes with structural simulations.

ABSTRACT: Class I major histocompatibility complex proteins play a critical role in the adaptive immune system by binding to peptides derived from cytosolic proteins and presenting them on the cell surface for surveillance by T cells. The varied peptide binding specificity of these highly polymorphic molecules has important consequences for vaccine design, transplantation, autoimmunity, and cancer development. Here, we describe a molecular modeling study of MHC-peptide interactions that integrates sampling techniques from protein-protein docking, loop modeling, de novo structure prediction, and protein design in order to construct atomically detailed peptide binding landscapes for a diverse set of MHC proteins. Specificity profiles derived from these landscapes recover key features of experimental b

SUBMITTER: Yanover C 

PROVIDER: S-EPMC3084072 | biostudies-literature | 2011 Apr

REPOSITORIES: biostudies-literature