Fig 2. Comparison of the predicted structure of Dxr_CT and the crystal structure of Dxr_EC.

(A) Chemical structure (upper) and 3D structure (lower) of fosmidomycin (FSM). 3D FSM structure is in similar orientation to chemical structure, but with reactive oxygen groups labeled (“O” = oxygen; “OP” = oxygen-phosphate). (B) The superimposed view of the predicted crystal structure of Dxr_CT (orange) over the crystal structure of Dxr_EC (blue). (C) Enlarged view of the FSM binding pocket from the superimposed structures in panel B. The amino acid residues in the binding pocket of Dxr_EC (blue) that bind to FSM are conserved in Dxr_CT (labeled and highlighted in magenta). FSM is shown in green with OP2, OP3, O2, and O1 sites labeled to indicate orientation.