Figure 4.

Main active site residue contacts with the substrates or cofactors during the GK O_{GMP, ATP} simulation (see Tables 1–3). Hydrogen atoms are hidden for clarity. Catalytic residue annotations are shaded according to their domain (CORE, GMP-BD, and LID). GMP, ATP, and magnesium are represented as in Fig. 2. The HyperBalls representation was used to highlight magnesium coordination (d ≤ 2.9 Å) (44). (Top left) A channel is shown that could enable water access to the binding site in order to complete the catalytic reaction.