Water-mediated conformational preselection mechanism in substrate binding cooperativity to protein kinase A [Biophysics and Computational Biology]

Substrate binding cooperativity in protein kinase A (PKA) seems to involve allosteric coupling between the two binding sites. It received significant attention, but its molecular basis still remains not entirely clear. Based on long molecular dynamics of PKA and its complexes, we characterized an allosteric pathway that links ATP binding...

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