diff --git a/mite_data/data/18e08012-a38d-11f1-a881-7d5f8d37e7b5.json b/mite_data/data/18e08012-a38d-11f1-a881-7d5f8d37e7b5.json new file mode 100644 index 00000000..e2a7ef32 --- /dev/null +++ b/mite_data/data/18e08012-a38d-11f1-a881-7d5f8d37e7b5.json @@ -0,0 +1,90 @@ +{ + "accession": "MITE9999999", + "status": "pending", + "comment": "Tryptophan 5-halogenase", + "changelog": [ + { + "version": "1", + "date": "2026-08-29", + "contributors": [ + "0009-0008-8086-5325" + ], + "reviewers": [ + "BBBBBBBBBBBBBBBBBBBBBBBB" + ], + "comment": "New entry." + } + ], + "enzyme": { + "name": "AbeH", + "description": "Flavin-dependent halogenase", + "references": [ + "doi:10.1021/ja2022653", + "doi:10.1021/acsomega.4c09590" + ], + "databaseIds": { + "uniprot": "UPI00020D9059", + "genpept": "AEF32095.1", + "mibig": "BGC0001333" + }, + "cofactors": { + "organic": [ + "FAD" + ] + } + }, + "reactions": [ + { + "tailoring": [ + "Halogenation" + ], + "description": "AbeH chlorinates tryptophan in the biosynthesis of BE-54017.", + "reactionSMARTS": "[#7:1]-[#6:2](-[#6:6]-[#6:7]1:[#6:15]:[#7:14]:[#6:9]2:[#6:10]:[#6:11]:[#6:12]:[#6:13]:[#6:8]:1:2)-[#6:3](=[#8:5])-[#8:4]>>[#7:1]-[#6:2](-[#6:6]-[#6:7]1:[#6:15]:[#7:14]:[#6:9]2:[#6:10]:[#6:11]:[#6:12](:[#6:13]:[#6:8]:1:2)-[Cl])-[#6:3](=[#8:5])-[#8:4]", + "reactions": [ + { + "substrate": "NC(Cc1c[nH]c2ccccc12)C(=O)O", + "products": [ + "NC(Cc1c[nH]c2ccc(Cl)cc12)C(=O)O" + ], + "isIntermediate": true, + "description": "AbeH chlorinates and brominates Trp at C5 and can halogenate other substrates with phenyl, quinoline, or indole groups." + } + ], + "evidence": { + "evidenceCode": [ + "Heterologous expression", + "In vitro assay", + "Knock-out studies" + ], + "references": [ + "doi:10.1021/acsomega.4c09590", + "doi:10.1021/ja2022653" + ] + } + }, + { + "tailoring": [ + "Halogenation" + ], + "description": "AbeH brominates Trp at C5", + "reactionSMARTS": "[#7:1]-[#6:2](-[#6:6]-[#6:7]1:[#6:15]:[#7:14]:[#6:9]2:[#6:10]:[#6:11]:[#6:12]:[#6:13]:[#6:8]:1:2)-[#6:3](=[#8:5])-[#8:4]>>[#7:1]-[#6:2](-[#6:6]-[#6:7]1:[#6:15]:[#7:14]:[#6:9]2:[#6:10]:[#6:11]:[#6:12](:[#6:13]:[#6:8]:1:2)-Br)-[#6:3](=[#8:5])-[#8:4]", + "reactions": [ + { + "substrate": "NC(Cc1c[nH]c2ccccc12)C(=O)O", + "products": [ + "NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O" + ], + "isIntermediate": false + } + ], + "evidence": { + "evidenceCode": [ + "In vitro assay" + ], + "references": [ + "doi:10.1021/acsomega.4c09590" + ] + } + } + ] +} \ No newline at end of file