Fig. 4

Conformation maps and energy decomposition of the residues in molecular dynamics simulations. A iolS-ONDPA_proR (blue) and iolS-ONDPA_proS (green); B I57F/F126L-ONDPA_proR (dark red) and I57F/F126L-ONDPA_proS (purple); C N21A/F126A-ONDPA_proR (orange) and N21A/F126A-ONDPA_proS (olive); energy contributions of key residues in the binding pocket to binding of ONDPA_proR in iolS^WT (blue) and ONDPA_proS in iolS^WT (green) (D), ONDPA_proR in variant I57F/F126L (dark red) and ONDPA_proS in I57F/F126L (purple) (E), ONDPA_proR in variant N21A/F126A (orange) and ONDPA_proS in N21A/F126A (olive) (F). The limits of “catalytic distances,” namely d (O_sub − OH_Y58) ≤ 3.4 Å and d (C_sub − H4_NADPH) ≤ 4.5 Å, in panels A − C are colored by green