Open AccessLetting go: Deep computational modeling insights into pH-dependent calcium affinity
Author(s) -
Matthias Buck
Publication year - 2021
Publication title -
journal of biological chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.361
H-Index - 513
eISSN - 1067-8816
pISSN - 0021-9258
DOI - 10.1016/j.jbc.2021.100974
Subject(s) - allosteric regulation , chemistry , ligand (biochemistry) , cofactor , molecular recognition , molecular dynamics , computational biology , computer science , biophysics , biology , biochemistry , molecule , receptor , computational chemistry , organic chemistry , enzyme
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.
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