Fig. 1.

Understanding changes in crystal packing in the Mtb-AnPRT structures with inhibitors. (A) Superposition of the dimer (cartoon) from a Mtb-AnPRT:inhibitor structure defined by space group P2₁, PDB ID: 5BNE (chain A, B, C and D in green, cyan, pink and yellow, respectively), onto that of the ligand-free Mtb-AnPRT structure (PDB ID: 3QR9 [2]; P2₁2₁2₁; chain A and B in dark and light grey, respectively). The figure includes adjacent dimers (ribbons) in equivalent crystal layers (c-b plane in 3QR9 [2] and c-a plane in 5BNE). In (B) the superposition is re-colored with the Mtb-AnPRT:inhibitor structure in yellow and the ligand-free Mtb-AnPRT structure in dark grey. Arrows highlight the reorientation of dimers relative to each other. (C) Superposition of the dimer (cartoon) from a Mtb-AnPRT:inhibitor structure defined by space group C2, PDB ID: 5BO2 (marine blue) onto that of the ligand-free Mtb-AnPRT structure (PDB ID: 3QR9 [2]; P2₁2₁2₁; dark grey). In (D) superpositions in panels B-C are combined.