TCB Publications - Abstract

Abhishek Singharoy, Angela M. Barragan, Sundarapandian Thangapandian, Emad Tajkhorshid, and Klaus Schulten. Binding site recognition and docking dynamics of a single electron transport protein: Cytochrome c2. Journal of the American Chemical Society, 138:12077-12089, 2016.

SING2016 Small diffusible redox proteins facilitate electron transfer in respiration and photosynthesis by alternately binding to their redox partners, integral membrane proteins, and exchanging electrons. Diffusive search, recognition, binding and unbinding of these proteins amount often to kinetic bottlenecks in cellular energy conversion, but despite the availability of structures and intense study, the physical mechanisms controlling redox partner interactions remain largely unknown. The present molecular dynamics study provides an all-atom description of the cytochrome $c_2$ - docked $bc_1$ complex in $Rhodobacter$ $sphaeroides$ in terms of an ensemble of favorable docking conformations, and reveals an intricate series of conformational changes that allow cytochrome $c_2$ to recognize the $bc_1$ complex and bind or unbind in a redox state- dependent manner. In particular, the role of electron transfer in triggering a molecular switch, and in altering water-mediated interface mobility, thereby strengthening and weakening complex formation, is described. The results resolve long-standing discrepancies between structural and functional data.


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