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. 2021 May 14;77(Pt 6):755–775. doi: 10.1107/S2059798321003533

Figure 4.

Figure 4

The active-site pockets of the CtFDO:MAMB, CtFDO:PESB and CtFDO:IPEA complexes (chains A). The PDB code for each structure is shown in the bottom left corner. Residues involved in ligand interaction and the FAD cofactor are shown as sticks (C atoms in light grey and magenta, respectively). Water molecules mediating ligand–CtFDO contacts are shown as red spheres. The active-site water molecule is labelled WAS. Selected interactions are shown as black dashed or full lines. The blue dotted line indicates the hydrogen bond His564 Nδ1–Gln351 Oɛ1 stabilizing the position of the His564 indole ring. The green, cyan, hot pink, orange and yellow curves represent the catalytic site (CS) and subsites S1, S2, S3 and S4, respectively. (a) Interactions of MAMB (hot pink C atoms) and formic acid (FMT; pale green C atoms) in the CtFDO:MAMB complex. (b) Interactions of PESB (green C atoms) and FMT (pale green C atoms) in the CtFDO:PESB complex. (c) Interactions of the FMT (pale green C atoms) and IPEA (yellow C atoms) molecules binding in the active-site pocket of chain A in the CtFDO:IPEA complex and the additional binding variant second IPEA molecule (red C atoms) at the interface of the symmetry-related chain A (symA, pink C atoms) with chain A. The figures were created with PyMOL (Schrödinger).