diff --git a/mite_data/data/ef739368-a521-11f1-a881-7d5f8d37e7b5.json b/mite_data/data/ef739368-a521-11f1-a881-7d5f8d37e7b5.json new file mode 100644 index 00000000..6c30b121 --- /dev/null +++ b/mite_data/data/ef739368-a521-11f1-a881-7d5f8d37e7b5.json @@ -0,0 +1,66 @@ +{ + "accession": "MITE9999999", + "status": "pending", + "comment": "Chlorination of dechloroaspirochlorine in the aspirochlorine pathway. No flavin reductase in gene cluster found.", + "changelog": [ + { + "version": "1", + "date": "2026-08-31", + "contributors": [ + "0009-0000-8651-1669" + ], + "reviewers": [ + "BBBBBBBBBBBBBBBBBBBBBBBB" + ], + "comment": "New entry." + } + ], + "enzyme": { + "name": "AclH", + "description": "Flavin-dependent halogenase", + "references": [ + "doi:10.1002/anie.201407624", + "doi:10.1002/ange.201806740" + ], + "databaseIds": { + "uniprot": "Q2UPC7", + "genpept": "BAE56588.1", + "mibig": "BGC0001123" + }, + "cofactors": { + "organic": [ + "FAD", + "NAD" + ] + } + }, + "reactions": [ + { + "tailoring": [ + "Halogenation" + ], + "description": "Chlorination occurs only after subtraction of the phenyl moiety of the precursor through a retro-aldol reaction.", + "reactionSMARTS": "[#6:1]-[#8:2]-[#7:3]1-[#6@:10]23-[#8:18]-[#6:17]4:[#6:12](:[#6:13]:[#6:14]:[#6:15](-[#8:19]):[#6:16]:4)-[#6@@:11]-2\\[#16:20]-[#16:21]-[#6@:6](-[#7:7]-[#6:8]/3=[#8:9])/[#6:4]-1=[#8:5]>>[#6:1]-[#8:2]-[#7:3]1-[#6@:10]23-[#8:18]-[#6:17]4:[#6:12](:[#6:13]:[#6:14](-[Cl]):[#6:15](-[#8:19]):[#6:16]:4)-[#6@@:11]-2\\[#16:20]-[#16:21]-[#6@:6](-[#7:7]-[#6:8]/3=[#8:9])/[#6:4]-1=[#8:5]", + "reactions": [ + { + "substrate": "CON1C(=O)[C@H]2NC(=O)[C@]13Oc1cc(O)ccc1[C@@H]3SS2", + "products": [ + "CON1C(=O)[C@H]2NC(=O)[C@]13Oc1cc(O)c(Cl)cc1[C@@H]3SS2" + ], + "isIntermediate": false, + "description": "Single chlorination of dechloroaspirochlorine to aspirochlorine" + } + ], + "evidence": { + "evidenceCode": [ + "Heterologous expression", + "In vitro assay", + "Knock-out studies" + ], + "references": [ + "doi:10.1002/ange.201806740" + ] + } + } + ] +} \ No newline at end of file