Fig 1. Generation of OF inducer.

(A) Shared volume between various conformers of the 5-substituent group (inset) and C130 from the active site loop. The graph was generated using coordinates from the TcDHODH-orotate complex structure (2E6A)[16] and calculated using MOE[41]. (B) Superposition of various conformations of 1 generated by MOE[41] to the active site of the TcDHODH-orotate complex structure. FMN and TcDHODH are shown in green as stick and ribbon, respectively. The active site loop and C130 are shown in orange. Different conformations of 1 are shown as ball-and-stick with carbon, nitrogen and oxygen colored in gray, blue, and red respectively. For better visualization, all atoms from the t-butyl-ethyl moiety are colored in cyan. (C) Superposition of the B chain from TcDHODH-1 (3W1Q, salmon) and -oxonate (2E6F, cyan)[16] complex structures. The electron density map, contoured at 1 σ, from 1 is shown. C130 and N132 residues are represented as stick. The distance moved relative to the respective positions from the TcDHODH-oxonate complex structure (2E6F)[16] for Sγ group (C130) and Nδ² (N132) are shown in parenthesis.