Simulations of allosteric motions in the zinc sensor CzrA
DK Chakravorty, B Wang, CW Lee… - Journal of the …, 2012 - ACS Publications
The zinc sensing transcriptional repressor Staphylococcus aureus CzrA represents an
excellent model system to understand how metal sensor proteins maintain cellular metal
homeostasis. Zn (II) binding induces a quaternary structural switch from a “closed”
conformation to a more “open” conformation, reducing the DNA binding affinity by 4 orders of
magnitude. In this study, we use classical molecular dynamics and quantum
mechanical/molecular mechanical molecular dynamics simulations to investigate the …
excellent model system to understand how metal sensor proteins maintain cellular metal
homeostasis. Zn (II) binding induces a quaternary structural switch from a “closed”
conformation to a more “open” conformation, reducing the DNA binding affinity by 4 orders of
magnitude. In this study, we use classical molecular dynamics and quantum
mechanical/molecular mechanical molecular dynamics simulations to investigate the …
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