Figure 1: Overview of search template and comparison between OYEs and the identified hits. | Nature Communications

Figure 1: Overview of search template and comparison between OYEs and the identified hits.

From: Identification of promiscuous ene-reductase activity by mining structural databases using active site constellations

Figure 1

(a) Hydrogenation of activated C–C double bonds catalysed by OYEs (EWG, electron withdrawing group; HA, hydrogen bonding donor). (b) Search template with distance descriptors derived from OYE structures. Amino acids of the protein and the flavin cofactor are represented in grey and yellow, respectively. Spheres represent atoms/pseudo-atoms used for defining distance ranges (d1=7.5–7.9 Å, d2=4.6–5.4 Å, d3=6.1–6.8 Å, d4=5.0–8.9 Å). Undefined bond valences are indicated by dotted lines. (c) Comparison of the overall and active site structures of OYE1 (PDB entry: 1OYB) from Saccharomyces pastorianus as a typical member of the OYE family and one protomer of PhENR (PDB entry: 2R6V) identified by the catalophore search. The lower panel shows the positions of the catalytic residues relative to FMN. Distance descriptors d1–d4 are shown as magenta dotted lines. Additional grey dotted lines complete a tetrahedron to better show the approximate mirror symmetry.

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