Figure 5
∆MtDXPS D-GAP binding site with modeled phosphate and docked D-GAP. (a) ∆MtDXPS structure (PDB ID: 7A9G) with polder map density contoured at 3σ in gray wire mesh for the phosphate. Key residues involved in the interaction with the phosphate are shown in stick representation and labeled. Hydrogen bonds are shown as black, dashed lines. (b) D-GAP molecule docked into the D-GAP binding site of ∆MtDXPS after removal of the phosphate. The polder density map of the phosphate present in the crystal structure is shown to highlight the similar orientation and interactions of the 3-phosphate moiety of D-GAP to the modeled phosphate. The residues predicted to interact with the docked D-GAP are shown in stick representation and are labeled. Predicted hydrogen bonds are shown as black, dashed lines, while the distance between the D-GAP C3 and the enamine intermediate 2Cα are shown as blue, dashed lines.
