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We report the first <jats:styled-content style=\"fixed-case\">X<\/jats:styled-content>\u2010ray structure for this family, which is a novel fold (termed the \u2018Toblerone\u2019 fold) that likely evolved via the concatenation of monomers of the trimeric <jats:styled-content style=\"fixed-case\">YjgF<\/jats:styled-content> superfamily and the acquisition of a metal binding site. Structures of <jats:styled-content style=\"fixed-case\">AtzD<\/jats:styled-content> with bound substrate (cyanuric acid) and inhibitors (phosphate, barbituric acid and melamine), along with mutagenesis studies, allowed the identification of the active site. The <jats:styled-content style=\"fixed-case\">AtzD<\/jats:styled-content> monomer, active site and substrate all possess threefold rotational symmetry, to the extent that the active site possesses three potential <jats:styled-content style=\"fixed-case\">Ser<\/jats:styled-content>\u2013<jats:styled-content style=\"fixed-case\">Lys<\/jats:styled-content> catalytic dyads. A single catalytic dyad (<jats:styled-content style=\"fixed-case\">Ser<\/jats:styled-content>85\u2013<jats:styled-content style=\"fixed-case\">Lys<\/jats:styled-content>42) is hypothesized, based on biochemical evidence and crystallographic data. A plausible catalytic mechanism based on these observations is also presented. A comparison with a homology model of the related barbiturase, <jats:styled-content style=\"fixed-case\">Bar<\/jats:styled-content>, was used to infer the active\u2010site residues responsible for substrate specificity, and the phylogeny of the 68 <jats:styled-content style=\"fixed-case\">AtzD<\/jats:styled-content>\u2010like enzymes in the database were analysed in light of this structure\u2013function relationship.<\/jats:p>","DOI":"10.1111\/mmi.12249","type":"journal-article","created":{"date-parts":[[2013,5,8]],"date-time":"2013-05-08T09:10:55Z","timestamp":1368004255000},"page":"1149-1163","source":"Crossref","is-referenced-by-count":30,"title":["Cyanuric acid hydrolase: evolutionary innovation by structural concatenation"],"prefix":"10.1111","volume":"88","author":[{"given":"Thomas S.","family":"Peat","sequence":"first","affiliation":[{"name":"CSIRO Materials, Science and Engineering  Parkville Vic. 3801 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