diff --git a/mite_data/data/9d58006e-ad1e-11f1-b4b1-cf84655b59e7.json b/mite_data/data/9d58006e-ad1e-11f1-b4b1-cf84655b59e7.json new file mode 100644 index 00000000..7eaf60aa --- /dev/null +++ b/mite_data/data/9d58006e-ad1e-11f1-b4b1-cf84655b59e7.json @@ -0,0 +1,63 @@ +{ + "accession": "MITE9999999", + "status": "pending", + "comment": "Halogenation of ochratoxin B in the ochratoxin A pathway. No flavin reductase was identified in this gene cluster.", + "changelog": [ + { + "version": "1", + "date": "2026-09-10", + "contributors": [ + "0009-0000-8651-1669" + ], + "reviewers": [ + "BBBBBBBBBBBBBBBBBBBBBBBB" + ], + "comment": "New entry." + } + ], + "enzyme": { + "name": "AcOTAhal", + "description": "Flavin-dependent halogenase", + "references": [ + "doi:10.1128/AEM.01209-16" + ], + "databaseIds": { + "uniprot": "A0A2I7UGF8", + "genpept": "AUS29481.1", + "mibig": "BGC0002605" + }, + "cofactors": { + "organic": [ + "FAD", + "NAD" + ] + } + }, + "reactions": [ + { + "tailoring": [ + "Halogenation" + ], + "description": "Single chlorination of ochratoxin B", + "reactionSMARTS": "[#6:1]\\[#6@:2]1-[#8:12]-[#6:10](=[#8:11])-[#6:9]2:[#6:4](:[#6:5]:[#6:6]:[#6:7](-[#6:14](-[#7:16]/[#6@:17](-[#6:25](-[#8:27])=[#8:26])-[#6:18]-[#6:19]3:[#6:24]:[#6:23]:[#6:22]:[#6:21]:[#6:20]:3)=[#8:15]):[#6:8]:2-[#8:13])-[#6:3]-1>>[#6:1]\\[#6@:2]1-[#8:12]-[#6:10](=[#8:11])-[#6:9]2:[#6:4](:[#6:5](-[Cl]):[#6:6]:[#6:7](-[#6:14](-[#7:16]/[#6@:17](-[#6:25](-[#8:27])=[#8:26])-[#6:18]-[#6:19]3:[#6:20]:[#6:21]:[#6:22]:[#6:23]:[#6:24]:3)=[#8:15]):[#6:8]:2-[#8:13])-[#6:3]-1", + "reactions": [ + { + "substrate": "C[C@@H]1Cc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1", + "products": [ + "C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1" + ], + "isIntermediate": false, + "description": "Chlorination of ochratoxin B to ochratoxin A" + } + ], + "evidence": { + "evidenceCode": [ + "Knock-out studies" + ], + "references": [ + "doi:10.1128/AEM.01209-16" + ] + } + } + ] +} \ No newline at end of file