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The best docking pose for GPE within the active site of GpdQ, shown in stereo. The coordination of malonate (MAL) in the crystal structure is shown by lines. Solvent molecules are modelled based on the positions of the carboxyl groups of malonate. The phosphoryl O atoms of the substrate are within hydrogen-bonding distance of the NH groups of Asn80 and His81 and the terminal water/hydroxide is aligned for SN2 nucleophilic attack at the electrophilic phosphorus of the substrate.
