Structural Immunoinformatics

  • Shoba Ranganathan
  • Joo Chuan Tong
  • Tin Wee Tan


Normal adaptive immune responses operate under major histocompatibility complex (MHC) restriction by binding to specific short antigenic peptides. Sequence-structure-function information is critical in facilitating the understanding of principles governing MHC-specific peptide recognition and binding. Three-dimensional structures of bound peptide ligands to MHC receptors are today characterized in great number using X-ray crystallography, offering a rich source of information for structural analysis. By utilizing information derived from available experimental structures, it is possible to predict binders for alleles that have not been studied extensively and offers an alternative to sequence-based approaches that require a large dataset for training. This chapter will introduce the use of structural descriptors, as well as comparative modeling and docking techniques for predicting whether a peptide sequence can bind to a specific MHC allele.


Major Histocompatibility Complex Major Histocompatibility Complex Class Docking Simulation Major Histocompatibility Complex Molecule Binding Groove 


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Copyright information

© Springer Science+Business Media, LLC. 2008

Authors and Affiliations

  • Shoba Ranganathan
    • 1
    • 3
  • Joo Chuan Tong
    • 2
  • Tin Wee Tan
    • 3
  1. 1.Department of Chemistry and Biomolecular Sciences & Biotechnology Research InstituteMacquarie UniversitySydneyAustralia
  2. 2.Institute for Infocomm Research21 Heng Mui Keng TerraceSingapore 119613
  3. 3.Department of BiochemistryYong Loo Lin School of Medicine, National University of Singapore8 Medical DriveSingapore 117597

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