FIGURE 7.

Molecular dynamics simulation in the presence of phosphate anions. A phosphate molecule reaches the Sso AcP catalytic cradle, which undergoes significant conformational changes. A, snapshots of the Sso AcP molecular dynamics trajectory in the presence of phosphate anions at the beginning, after 1.1 and at 5 ns. B, backbone superimposition of the initial (green) and final (light blue) structure: Gly²⁶ and Gly²⁸ backbone H^N, and the side chain of the two catalytic residues (Arg³⁰ and Asn⁴⁸) are highlighted by sticks. The distances in Å between the H^N of the two glycines and a phosphate oxygen are shown.