diff --git a/mite_data/data/MITE9999999.json b/mite_data/data/MITE9999999.json new file mode 100644 index 00000000..4d49d82d --- /dev/null +++ b/mite_data/data/MITE9999999.json @@ -0,0 +1,120 @@ +{ + "accession": "MITE9999999", + "status": "active", + "comment": "Mononuclear non-heme iron enzyme with high substrate- and reaction promiscuity, including halogenation (Cl, Br), oxygenation, and vinyl-chloride formation. Consists of unusual three-domain structure with N-terminal catalytic halogenase domain, an ACBP, and an substrate-anchoring ACP.", + "changelog": [ + { + "version": "1", + "date": "2026-06-10", + "contributors": [ + "0009-0000-8651-1669" + ], + "reviewers": [ + "0000-0001-6534-6609" + ], + "comment": "New entry." + } + ], + "enzyme": { + "name": "HctB", + "description": "Fatty acyl halogenase", + "references": [ + "doi:10.1002/cbic.201300345" + ], + "databaseIds": { + "uniprot": "Q1EDB4", + "genpept": "AAY42394.1", + "mibig": "BGC0001000" + }, + "cofactors": { + "organic": [ + "a-Ketoglutaric acid" + ], + "inorganic": [ + "Fe" + ] + } + }, + "reactions": [ + { + "tailoring": [ + "Halogenation" + ], + "description": "Bicyclic halogenation through C5 radical intermediate product in the hectochlorin biosynthetic pathway.", + "reactionSMARTS": "[*]-[#16:2]-[#6:3](=[#8:9])-[#6:4]-[#6:5]-[#6:6]-[#6:7]-[#6:8]>>[*]-[#16:2]-[#6:3](=[#8:9])-[#6:4]-[#6:5]-[#6:6]-[#6:7](-[Cl])(-[Cl])-[#6:8]", + "reactions": [ + { + "substrate": "*SC(=O)CCCCC", + "products": [ + "*SC(=O)CCCC(C)(Cl)Cl" + ], + "isIntermediate": true, + "description": "C5 dichlorination of fatty acyl substrate." + } + ], + "evidence": { + "evidenceCode": [ + "Heterologous expression", + "In vitro assay" + ], + "references": [ + "doi:10.1002/cbic.201300345" + ] + } + }, + { + "tailoring": [ + "Dehydrogenation", + "Halogenation" + ], + "description": "Bicyclic halogenation and dehydrogenation through C5 radical intermediate product in the hectochlorin biosynthetic pathway.", + "reactionSMARTS": "[*]-[#16:2]-[#6:3](=[#8:9])-[#6:4]-[#6:5]-[#6:6]-[#6:7]-[#6:8]>>[*]-[#16:2]-[#6:3](=[#8:9])-[#6:4]-[#6:5]-[#6:6]=[#6:7](-[Cl])-[#6:8]", + "reactions": [ + { + "substrate": "*SC(=O)CCCCC", + "products": [ + "*SC(=O)CCC=C(C)Cl" + ], + "isIntermediate": true, + "description": "Single C5 chlorination and C4, C5 dehydrogenation resulting in a vinyl-chloride product of fatty acyl substrate." + } + ], + "evidence": { + "evidenceCode": [ + "Heterologous expression", + "In vitro assay" + ], + "references": [ + "doi:10.1002/cbic.201300345" + ] + } + }, + { + "tailoring": [ + "Monooxygenation", + "Oxidation" + ], + "description": "Bicyclic monooxygenation through C5 radical intermediate product in the hectochlorin biosynthetic pathway.", + "reactionSMARTS": "[*]-[#16:2]-[#6:3](=[#8:9])-[#6:4]-[#6:5]-[#6:6]-[#6:7]-[#6:8]>>[*]-[#16:2]-[#6:3](=[#8:9])-[#6:4]-[#6:5]-[#6:6]-[#6:7](=[#8])-[#6:8]", + "reactions": [ + { + "substrate": "*SC(=O)CCCCC", + "products": [ + "*SC(=O)CCCC(C)=O" + ], + "isIntermediate": true, + "description": "C5 monoxygenation of fatty acyl substrate, resulting in keto-moiety." + } + ], + "evidence": { + "evidenceCode": [ + "Heterologous expression", + "In vitro assay" + ], + "references": [ + "doi:10.1002/cbic.201300345" + ] + } + } + ] +} \ No newline at end of file