General principles of binding between cell surface receptors and multi-specific ligands: A computational study
Fig 2
To evaluate how spatial organization of a multi-specific ligand affects its binding with receptors, we fixed the binding affinity between receptor C and ligand D as -9kT.
The affinity between receptor A and ligand B were changed from -5kT (black), -7kT (red) to -9kT (blue). The simulation results for the first scenario are shown in (a) and (b); the simulation results for the second scenario are shown in (c) and (d); and the simulation results for the third scenario are shown in (e) and (f). The figure indicates that when ligands B and D are tethered, the interaction between receptor C and ligand D can be affected by the interaction between receptor A and ligand B, although the CD affinity remains unchanged.