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![[Figure 2]](ag5038fig2mag.jpg)
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Figure 2
Structural comparison of Xcc4156 with BrvH, Th-Hal and RebH. (a) Xcc4156 chain A (blue). (b) BrvH (grey; PDB entry 6frl chain A). (c) Th-Hal (red; PDB entry 5lv9 chain B). (d) RebH (green; PDB entry 2oa1 chain A). In (a)–(d) the tryptophan from RebH (grey) is shown to mark the location of the substrate-binding site, as neither the Xcc4156 structure nor the BrvH and Th-Hal structures contain a bound substrate. Two loop regions are highlighted that form part of the substrate-binding site in two clades of halogenases. Region `1' is the substrate-binding loop of the C5 Trp halogenase group containing Th-Hal (amino acids 149–157, 146–160, 135–169 and 156–166 in Xcc4156, BrvH, Th-Hal and RebH, respectively). Region `2' is the substrate-binding loop of the C7 Trp halogenase group that RebH belongs to (amino acids 428–438, 434–444, 443–457 and 442–467 in Xcc4156, BrvH, Th-Hal and RebH, respectively). Xcc4156 and BrvH have a short loop in both positions, resulting in a very open substrate-binding site. Refer to Supplementary Fig. S1 for a phylogenetic tree. (e) Alignment based on a DALI structure comparison showing the sequences of Xcc4156, BrvH, Th-Hal and RebH in both loop regions. The rectangle encloses the loop regions that are highlighted in (a)–(d). The conservation of the amino acids (yellow) was output by Jalview. |
![[Figure 2]](ag5038fig2.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
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