Letting go: Deep computational modeling insights into pH-dependent calcium affinity

Abstract

Calcium and other cofactors can feature as key additions to a molecular interface, to the extent that the cofactor is completely buried in the bound state. How can such an interaction be regulated then? The answer: By facilitating a switch through an allosteric network. Although a number of unbinding mechanisms are being characterized, an extensive computational study by Joswig et al. reveals a detailed model for the pattern recognition receptor langerin.

Keywords: allostery; endosome; langerin; lectin receptor; molecular dynamics simulation; protein–calcium interaction; protein–carbohydrate binding; protein–ligand dissociation; structure–function relationship; unbinding process.