Journal
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
Volume 85, Issue 5, Pages 908-916Publisher
WILEY
DOI: 10.1002/prot.25260
Keywords
binding energy; protein modeling; scoring functions; adaptive immunity; 3D viewer; Rosetta
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Funding
- National Institutes of Health (NIH) [GM103773, GM118166]
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The ATLAS (Altered TCR Ligand Affinities and Structures) database (/) is a manually curated repository containing the binding affinities for wild-type and mutant T cell receptors (TCRs) and their antigens, peptides presented by the major histocompatibility complex (pMHC). The database links experimentally measured binding affinities with the corresponding three dimensional (3D) structures for TCR-pMHC complexes. The user can browse and search affinities, structures, and experimental details for TCRs, peptides, and MHCs of interest. We expect this database to facilitate the development of next-generation protein design algorithms targeting TCR-pMHC interactions. ATLAS can be easily parsed using modeling software that builds protein structures for training and testing. As an example, we provide structural models for all mutant TCRs in ATLAS, built using the Rosetta program. Utilizing these structures, we report a correlation of 0.63 between experimentally measured changes in binding energies and our predicted changes. Proteins 2017; 85:908-916. (c) 2016 Wiley Periodicals, Inc.
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