TCB Publications - Abstract
Markus Dittrich, Shigehiko Hayashi, and Klaus Schulten. ATP hydrolysis in the βTP and βDP catalytic sites of F1-ATPase. Biophysical Journal, 87:2954-2967, 2004. (PMC: 1304769)
In this publication we report combined quantum mechanical/molecular mechanical simulations of ATP hydrolysis in the and catalytic sites of -ATPase. Our simulations reveal a dramatic change in the reaction energetics from strongly endothermic in to approximately equienergetic in . The simulations identify the responsible protein residues, the arginine finger R373 being the most important one. Similar to our earlier study of , we find a multicenter proton relay mechanism to be the energetically most favorable hydrolysis pathway. The results elucidate how cooperativity between catalytic sites might be achieved by this remarkable molecular motor.
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