Transforming binding affinities from three dimensions to two with application to cadherin clustering

Nature. 2011 Jul 27;475(7357):510-3. doi: 10.1038/nature10183.

Abstract

Membrane-bound receptors often form large assemblies resulting from binding to soluble ligands, cell-surface molecules on other cells and extracellular matrix proteins. For example, the association of membrane proteins with proteins on different cells (trans-interactions) can drive the oligomerization of proteins on the same cell (cis-interactions). A central problem in understanding the molecular basis of such phenomena is that equilibrium constants are generally measured in three-dimensional solution and are thus difficult to relate to the two-dimensional environment of a membrane surface. Here we present a theoretical treatment that converts three-dimensional affinities to two dimensions, accounting directly for the structure and dynamics of the membrane-bound molecules. Using a multiscale simulation approach, we apply the theory to explain the formation of ordered, junction-like clusters by classical cadherin adhesion proteins. The approach features atomic-scale molecular dynamics simulations to determine interdomain flexibility, Monte Carlo simulations of multidomain motion and lattice simulations of junction formation. A finding of general relevance is that changes in interdomain motion on trans-binding have a crucial role in driving the lateral, cis-, clustering of adhesion receptors.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Cadherins / chemistry*
  • Cadherins / metabolism*
  • Computer Simulation
  • Membrane Glycoproteins / chemistry
  • Membrane Glycoproteins / metabolism
  • Membrane Proteins / chemistry*
  • Membrane Proteins / metabolism*
  • Models, Molecular*
  • Molecular Dynamics Simulation*
  • Monte Carlo Method
  • Platelet Glycoprotein GPIb-IX Complex
  • Protein Binding
  • Protein Structure, Quaternary
  • Protein Structure, Tertiary

Substances

  • Cadherins
  • Membrane Glycoproteins
  • Membrane Proteins
  • Platelet Glycoprotein GPIb-IX Complex
  • adhesion receptor