FIGURE 3.

2.05 Å cocrystal structure of MDD bound to the inhibitor DPGP. A, F_o − F_c map (green mesh at 2.0σ contour) of the refined structure in the absence of modeled ligand. Active site side chains within interaction distance are depicted in ball and stick format (cyan). MDD backbone is depicted in ribbon format (purple). B, 2F_o − F_c map (blue mesh at 2.0σ contour) of the refined structure with one molecule DPGP modeled per enzyme. Color scheme is the same as A, with DPGP colored yellow. C, overlay of DPGP molecules from the active sites of chains A (yellow) and B (cyan). D, active site side chains within 2.6–3.4 Å of DPGP. Further information on these distances can be found in supplemental Table S1.