Fig. 6: DFT calculations applied to the active site of TaFdc with 3-methylcrotonic and crotonic acid.
From: Directed evolution of prenylated FMN-dependent Fdc supports efficient in vivo isobutene production
Contour map of the potential energy (kJ mol−1) landscape for 3-methylcrotonic acid (A) and crotonic acid (B) conversion to isobutene and propene, respectively, from Int3 by TaFdcV, projected transition state is marked by X. C Zero-point energy corrected potential energy (kJ mol−1, Supplementary Tables 2 and 3) scheme for 3-methylcrotonic (red) and crotonic acid (blue) with the Int3 set as 0 and the projected approximate transition state denoted with double daggers. D overlay of the DFT optimized transition states between Int3 and product for 3-methylcrotonic (pink, Cα–C1’ and Cβ–C4a bond lengths of 1.96 and 2.97 Å, respectively) and crotonic acid (blue, Cα–C1’ and Cβ–C4a bond lengths of 1.95 and 2.77 Å, respectively). Source data underlying A–C are provided as a Source Data file.
