Fig 1. Input structures for the simulations.

In a) the whole protein-ATP complex is shown. In b-d) the initial binding site structures for the freely distributed Mg²⁺ case, the MgATP:Oα/Oβ and MgATP:Oβ/Oγ coordination are shown, respectively. Water molecules coordinating the Mg²⁺ ion and residues coordinating ATP are shown in licorice, while the Mg²⁺ ion is shown in VdW spheres.