diff --git a/mite_data/data/1398b0fa-a399-11f1-a881-7d5f8d37e7b5.json b/mite_data/data/1398b0fa-a399-11f1-a881-7d5f8d37e7b5.json new file mode 100644 index 00000000..a13f4aac --- /dev/null +++ b/mite_data/data/1398b0fa-a399-11f1-a881-7d5f8d37e7b5.json @@ -0,0 +1,63 @@ +{ + "accession": "MITE9999999", + "status": "pending", + "comment": "VemK halogenates venemycin to form 2-chloro venemycin", + "changelog": [ + { + "version": "1", + "date": "2026-08-29", + "contributors": [ + "0009-0008-8086-5325" + ], + "reviewers": [ + "BBBBBBBBBBBBBBBBBBBBBBBB" + ], + "comment": "New entry." + } + ], + "enzyme": { + "name": "VemK", + "description": "Flavin-dependent halogenase", + "references": [ + "doi:10.1021/acschembio.9b00554", + "doi:10.1002/cbic.201600396" + ], + "databaseIds": { + "uniprot": "UPI00100512FD", + "genpept": "QAT18852.1" + }, + "cofactors": { + "organic": [ + "FAD" + ] + } + }, + "reactions": [ + { + "tailoring": [ + "Halogenation" + ], + "description": "VemK catalyzes the regioselective halogenation of the pyrone moiety in venemycin to produce 2-chloro venemycin", + "reactionSMARTS": "[#8:1]=[#6:2]1:[#8:16]:[#6:7](-[#6:8]2:[#6:15]:[#6:13](-[#8:14]):[#6:12]:[#6:10](-[#8:11]):[#6:9]:2):[#6:6]:[#6:4](-[#8:5]):[#6:3]:1>>[#8:1]=[#6:2]1:[#8:16]:[#6:7](-[#6:8]2:[#6:15]:[#6:13](-[#8:14]):[#6:12]:[#6:10](-[#8:11]):[#6:9]:2):[#6:6]:[#6:4](-[#8:5]):[#6:3]:1-[Cl]", + "reactions": [ + { + "substrate": "O=c1cc(O)cc(-c2cc(O)cc(O)c2)o1", + "products": [ + "O=c1oc(-c2cc(O)cc(O)c2)cc(O)c1Cl" + ], + "isIntermediate": false, + "description": "VemK acts as a single-component Flavin-dependent halogenase. VemK could also use bromide in vitro, leading to the formation of 2-bromo venemycin." + } + ], + "evidence": { + "evidenceCode": [ + "Heterologous expression", + "In vitro assay" + ], + "references": [ + "doi:10.1021/acschembio.9b00554" + ] + } + } + ] +} \ No newline at end of file