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Molecular Dynamics Analysis of Structural Factors Influencing Back Door P^sub i^ Release in Myosin

ABSTRACT

The back door has been proposed to be an exit pathway from the myosin active site for phosphate (P^sub i^) generated by adenosine 5'-triphosphate hydrolysis. We used molecular dynamics simulations to investigate the interaction of P^sub i^ with the back door and the plausibility of P^sub i^ release via this route. Molecular dynamics simulations were performed on the Dictyostelium motor domain with bound Mg-adenosine 5'-diphosphate (ADP) and P^sub i^, modeled upon the Mg.ADP.BeF^sub x^ and Mg.ADP.V^sub i^ structures. Simulations revealed that the relaxation of ADP and free P^sub i^ from their initial positions reduced the diameter of the back door via motions of switch 1 and switch ...

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