diff --git a/mite_data/data/MITE9999999.json b/mite_data/data/MITE9999999.json new file mode 100644 index 00000000..a601afc2 --- /dev/null +++ b/mite_data/data/MITE9999999.json @@ -0,0 +1,92 @@ +{ + "accession": "MITE9999999", + "status": "active", + "comment": "Melleolide halogenation in Armillaria mellea. Putative MiBiG entry has been retired (BGC0001401)", + "changelog": [ + { + "version": "1", + "date": "2026-08-27", + "contributors": [ + "0009-0000-8651-1669" + ], + "reviewers": [ + "0000-0002-4540-6501" + ], + "comment": "New entry." + } + ], + "enzyme": { + "name": "ArmH3", + "description": "Flavin-dependent halogenase", + "references": [ + "doi:10.1128/AEM.03168-15" + ], + "databaseIds": { + "uniprot": "A0A0U2JT80", + "genpept": "ALT31850.1" + }, + "cofactors": { + "organic": [ + "FAD", + "NAD" + ] + } + }, + "reactions": [ + { + "tailoring": [ + "Halogenation" + ], + "description": "Single chlorination of melleolide F as a representative scaffold for various melleloides.", + "reactionSMARTS": "[#6:1](-[#8:16])-[#6:2]1-[#6@:10]2(\\[#8:29])-[#6@:11](/[#8:17]-[#6:25](=[#8:26])-[#6:24]3:[#6:19](:[#6:20]:[#6:21](-[#8:28]):[#6:22]:[#6:23]:3-[#8:27])-[#6:18])-[#6:12]-[#6@:9]-2(\\[#6:13])-[#6:8]2-[#6:4](-[#6:5]-[#6@:6](/[#6:15])(\\[#6:14])-[#6:7]-2)-[#6:3]=1>>[#6:1](-[#8:16])-[#6:2]1-[#6@:10]2(\\[#8:29])-[#6@:11](/[#8:17]-[#6:25](=[#8:26])-[#6:24]3:[#6:19](:[#6:20](-[Cl]):[#6:21](-[#8:28]):[#6:22]:[#6:23]:3-[#8:27])-[#6:18])-[#6:12]-[#6@:9]-2(\\[#6:13])-[#6:8]2-[#6:4](-[#6:5]-[#6@:6](/[#6:15])(\\[#6:14])-[#6:7]-2)-[#6:3]=1", + "reactions": [ + { + "substrate": "Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)C3CC(C)(C)CC3C=C(CO)[C@]12O", + "products": [ + "Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)C3CC(C)(C)CC3C=C(CO)[C@]12O" + ], + "isIntermediate": false, + "description": "Chlorinating melleolide F to 6'-chloromelleolide F" + } + ], + "evidence": { + "evidenceCode": [ + "Heterologous expression", + "In vitro assay" + ], + "references": [ + "doi:10.1128/AEM.03168-15" + ] + }, + "databaseIds": { + "rhea": "67160" + } + }, + { + "tailoring": [ + "Halogenation" + ], + "description": "Single bromination of melleolide F as a representative scaffold for various melleloides.", + "reactionSMARTS": "[#6:1](-[#8:16])-[#6:2]1-[#6@:10]2(\\[#8:29])-[#6@:11](/[#8:17]-[#6:25](=[#8:26])-[#6:24]3:[#6:19](:[#6:20]:[#6:21](-[#8:28]):[#6:22]:[#6:23]:3-[#8:27])-[#6:18])-[#6:12]-[#6@:9]-2(\\[#6:13])-[#6:8]2-[#6:4](-[#6:5]-[#6@:6](/[#6:15])(\\[#6:14])-[#6:7]-2)-[#6:3]=1>>[#6:1](-[#8:16])-[#6:2]1-[#6@:10]2(\\[#8:29])-[#6@:11](/[#8:17]-[#6:25](=[#8:26])-[#6:24]3:[#6:19](:[#6:20](-Br):[#6:21](-[#8:28]):[#6:22]:[#6:23]:3-[#8:27])-[#6:18])-[#6:12]-[#6@:9]-2(\\[#6:13])-[#6:8]2-[#6:4](-[#6:5]-[#6@:6](/[#6:15])(\\[#6:14])-[#6:7]-2)-[#6:3]=1", + "reactions": [ + { + "substrate": "Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)C3CC(C)(C)CC3C=C(CO)[C@]12O", + "products": [ + "Cc1c(Br)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)C3CC(C)(C)CC3C=C(CO)[C@]12O" + ], + "isIntermediate": false, + "description": "Brominating melleolide F to 6'-bromomelleolide F" + } + ], + "evidence": { + "evidenceCode": [ + "Heterologous expression", + "In vitro assay" + ], + "references": [ + "doi:10.1128/AEM.03168-15" + ] + } + } + ] +} \ No newline at end of file