A Remote Secondary Binding Pocket Promotes Heteromultivalent Targeting of DC-SIGN

J Am Chem Soc. 2021 Nov 17;143(45):18977-18988. doi: 10.1021/jacs.1c07235. Epub 2021 Nov 8.

Abstract

Dendritic cells (DC) are antigen-presenting cells coordinating the interplay of the innate and the adaptive immune response. The endocytic C-type lectin receptors DC-SIGN and Langerin display expression profiles restricted to distinct DC subtypes and have emerged as prime targets for next-generation immunotherapies and anti-infectives. Using heteromultivalent liposomes copresenting mannosides bearing aromatic aglycones with natural glycan ligands, we serendipitously discovered striking cooperativity effects for DC-SIGN+ but not for Langerin+ cell lines. Mechanistic investigations combining NMR spectroscopy with molecular docking and molecular dynamics simulations led to the identification of a secondary binding pocket for the glycomimetics. This pocket, located remotely of DC-SIGN's carbohydrate bindings site, can be leveraged by heteromultivalent avidity enhancement. We further present preliminary evidence that the aglycone allosterically activates glycan recognition and thereby contributes to DC-SIGN-specific cell targeting. Our findings have important implications for both translational and basic glycoscience, showcasing heteromultivalent targeting of DCs to improve specificity and supporting potential allosteric regulation of DC-SIGN and CLRs in general.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Antigens, CD / metabolism
  • Binding Sites
  • Cell Adhesion Molecules / chemistry
  • Cell Adhesion Molecules / metabolism*
  • Cell Line, Tumor
  • Humans
  • Lectins, C-Type / chemistry
  • Lectins, C-Type / metabolism*
  • Ligands
  • Liposomes / chemistry
  • Liposomes / metabolism
  • Mannose-Binding Lectins / metabolism
  • Mannosides / chemistry
  • Mannosides / metabolism
  • Molecular Docking Simulation
  • Molecular Dynamics Simulation
  • Protein Binding
  • Receptors, Cell Surface / chemistry
  • Receptors, Cell Surface / metabolism*
  • Small Molecule Libraries / chemistry
  • Small Molecule Libraries / metabolism

Substances

  • Antigens, CD
  • CD207 protein, human
  • Cell Adhesion Molecules
  • DC-specific ICAM-3 grabbing nonintegrin
  • Lectins, C-Type
  • Ligands
  • Liposomes
  • Mannose-Binding Lectins
  • Mannosides
  • Receptors, Cell Surface
  • Small Molecule Libraries