diff --git a/mite_data/data/499abb9e-6686-11f1-8c13-d1bbc094d4fb.json b/mite_data/data/499abb9e-6686-11f1-8c13-d1bbc094d4fb.json new file mode 100644 index 00000000..d8d5fdab --- /dev/null +++ b/mite_data/data/499abb9e-6686-11f1-8c13-d1bbc094d4fb.json @@ -0,0 +1,99 @@ +{ + "accession": "MITE9999999", + "status": "pending", + "comment": "Carbazole halogenase.", + "changelog": [ + { + "version": "1", + "date": "2026-06-12", + "contributors": [ + "0000-0002-3947-4444" + ], + "reviewers": [ + "BBBBBBBBBBBBBBBBBBBBBBBB" + ], + "comment": "Add new entry for CczH" + } + ], + "enzyme": { + "name": "CczH", + "description": "Halogenase", + "references": [ + "doi:10.1021/acs.orglett.5c04621" + ], + "databaseIds": { + "uniprot": "A0A367F480", + "genpept": "YAS72840.1" + } + }, + "reactions": [ + { + "tailoring": [ + "Halogenation" + ], + "description": "C-4 chlorination of carbazole", + "reactionSMARTS": "[#6:1]1:[#6:13]:[#6:12]2:[#6:4](:[#7:5]:[#6:6]3:[#6:11]:2:[#6:10]:[#6:9]:[#6:8]:[#6:7]:3):[#6:3]:[#6:2]:1>>[#6:1]1:[#6:13](-[Cl]):[#6:12]2:[#6:4](:[#7:5]:[#6:6]3:[#6:11]:2:[#6:10]:[#6:9]:[#6:8]:[#6:7]:3):[#6:3]:[#6:2]:1", + "reactions": [ + { + "substrate": "COc1ccc2[nH]c3ccccc3c2c1", + "products": [ + "COc1ccc2[nH]c3ccccc3c2c1Cl" + ], + "isIntermediate": true, + "description": "C-4 chlorination of 3-methoxycarbazole" + }, + { + "substrate": "Oc1ccc2[nH]c3ccccc3c2c1", + "products": [ + "Oc1ccc2[nH]c3ccccc3c2c1Cl" + ], + "isIntermediate": true, + "description": "C-4 chlorination of 3-hydroxycarbazole" + }, + { + "substrate": "COc1ccc2[nH]c3ccc(OC)cc3c2c1", + "products": [ + "COc1ccc2[nH]c3ccc(OC)c(Cl)c3c2c1" + ], + "isIntermediate": true, + "description": "C-4 chlorination of 3,6-dimethoxycarbazole" + } + ], + "evidence": { + "evidenceCode": [ + "Heterologous expression", + "In vitro assay", + "Knock-out studies" + ], + "references": [ + "doi:10.1021/acs.orglett.5c04621" + ] + } + }, + { + "tailoring": [ + "Halogenation" + ], + "description": "C-6 chlorination of carbazole", + "reactionSMARTS": "[#6:1]1:[#6:13]:[#6:12]2:[#6:4](:[#7:5]:[#6:6]3:[#6:11]:2:[#6:10]:[#6:9]:[#6:8]:[#6:7]:3):[#6:3]:[#6:2]:1>>[#6:1]1(-[Cl]):[#6:13]:[#6:12]2:[#6:4](:[#7:5]:[#6:6]3:[#6:11]:2:[#6:10]:[#6:9]:[#6:8]:[#6:7]:3):[#6:3]:[#6:2]:1", + "reactions": [ + { + "substrate": "On1c2ccccc2c2ccccc21", + "products": [ + "On1c2ccccc2c2cc(Cl)ccc21" + ], + "isIntermediate": true, + "description": "C-6 chlorination of N-hydroxycarbazole" + } + ], + "evidence": { + "evidenceCode": [ + "Knock-out studies" + ], + "references": [ + "doi:10.1021/acs.orglett.5c04621" + ] + } + } + ] +} \ No newline at end of file