diff --git a/mite_data/data/MITE9999999.json b/mite_data/data/MITE9999999.json new file mode 100644 index 00000000..4f91718d --- /dev/null +++ b/mite_data/data/MITE9999999.json @@ -0,0 +1,88 @@ +{ + "accession": "MITE9999999", + "status": "active", + "comment": "Halogenation of naphthomycin E in the naphthomycin A pathway. Cross complementation of nat1 by asm12 in their biosynthetic pathways, respectively.", + "changelog": [ + { + "version": "1", + "date": "2026-09-02", + "contributors": [ + "0009-0000-8651-1669" + ], + "reviewers": [ + "0000-0001-6534-6609" + ], + "comment": "New entry. Reviewer 1 fixed reaction specificity." + } + ], + "enzyme": { + "name": "Nat1", + "description": "Flavin-dependent halogenase", + "references": [ + "doi:10.1039/C1MB05036B" + ], + "databaseIds": { + "uniprot": "F8QPG4", + "genpept": "ADM46362.1", + "mibig": "BGC0000106" + }, + "cofactors": { + "organic": [ + "FAD", + "NAD" + ] + } + }, + "reactions": [ + { + "tailoring": [ + "Halogenation" + ], + "description": "Chlorination of naphthomycin E.", + "reactionSMARTS": "[#6:1]\\[#6@@:2]1-[#6@@:40](/[#8:41])-[#6:39]-[#6:37](=[#8:38])-[#6:36](-[#6:42])=[#6:35]-[#6:34]-[#6@:33](/[#8:43])-[#6:32]=[#6:31]-[#6@:30](\\[#6:44])-[#6@:29](/[#8:45])-[#6@@:28](\\[#6:46])-[#6:27]=[#6:26](-[#6:47])-[#6:24](=[#8:25])-[#6:23]2:[#6:16]3:[#6:17](:[#6:20]:[#6:21](-[#6:49]):[#6:22]:2-[#8:48])-[#6:18](=[#8:19])-[#6:12](=[#6:13]-[#6:14]-3=[#8:15])-[#7:11]-[#6:9](=[#8:10])-[#6:8](-[#6:50])=[#6:7]-[#6:6]=[#6:5]-[#6:4]=[#6:3]-1>>[#6:1]\\[#6@@:2]1-[#6@@:40](/[#8:41])-[#6:39]-[#6:37](=[#8:38])-[#6:36](-[#6:42])=[#6:35]-[#6:34]-[#6@:33](/[#8:43])-[#6:32]=[#6:31]-[#6@:30](\\[#6:44])-[#6@:29](/[#8:45])-[#6@@:28](\\[#6:46])-[#6:27]=[#6:26](-[#6:47])-[#6:24](=[#8:25])-[#6:23]2:[#6:16]3:[#6:17](:[#6:20]:[#6:21](-[#6:49]):[#6:22]:2-[#8:48])-[#6:18](=[#8:19])-[#6:12](=[#6:13](-[Cl])-[#6:14]-3=[#8:15])-[#7:11]-[#6:9](=[#8:10])-[#6:8](-[#6:50])=[#6:7]-[#6:6]=[#6:5]-[#6:4]=[#6:3]-1", + "reactions": [ + { + "substrate": "C/C1=C/C=C\\C=C\\[C@H](C)[C@@H](O)CC(=O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)[C@@H](C)/C=C(\\C)C(=O)c2c(O)c(C)cc3c2C(=O)C=C(NC1=O)C3=O", + "products": [ + "CC1=CC[C@H](O)C=C[C@H](C)[C@H](O)[C@@H](C)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)C(Cl)=C(NC(=O)C(C)=CC=CC=C[C@H](C)[C@@H](O)CC1=O)C3=O" + ], + "isIntermediate": true, + "description": "Single chlorination of C-30 of naphthomycin E to naphthomycin A" + } + ], + "evidence": { + "evidenceCode": [ + "Knock-out studies" + ], + "references": [ + "doi:10.1039/C1MB05036B" + ] + } + }, + { + "tailoring": [ + "Halogenation" + ], + "description": "Chlorination of proansamitocin (Putative Asm12 substrate) in the ansamitocin P-3 pathway ", + "reactionSMARTS": "[#6:1]\\[#6@@:2]1-[#6@@:25](\\[#8:26])-[#6:24]-[#6:22](=[#8:23])-[#6@:21](\\[#8:27]-[#6:28])-[#6:20]=[#6:19]-[#6:18]=[#6:17](-[#6:29])-[#6:16]-[#6:14]2:[#6:15]:[#6:10](:[#6:11]:[#6:12](-[#8:30]):[#6:13]:2)-[#7:9]-[#6:7](=[#8:8])-[#6:6]-[#6@:5](/[#8:31])-[#6:4](-[#6:32])=[#6:3]-1>>[#6:1]\\[#6@@:2]1-[#6@@:25](\\[#8:26])-[#6:24]-[#6:22](=[#8:23])-[#6@:21](\\[#8:27]-[#6:28])-[#6:20]=[#6:19]-[#6:18]=[#6:17](-[#6:29])-[#6:16]-[#6:14]2:[#6:15]:[#6:10](:[#6:11](-[Cl]):[#6:12](-[#8:30]):[#6:13]:2)-[#7:9]-[#6:7](=[#8:8])-[#6:6]-[#6@:5](/[#8:31])-[#6:4](-[#6:32])=[#6:3]-1", + "reactions": [ + { + "substrate": "CO[C@@H]1/C=C/C=C(\\C)Cc2cc(O)cc(c2)NC(=O)C[C@H](O)/C(C)=C/[C@H](C)[C@@H](O)CC1=O", + "products": [ + "CO[C@@H]1C=CC=C(C)Cc2cc(O)c(Cl)c(c2)NC(=O)C[C@H](O)C(C)=C[C@H](C)[C@@H](O)CC1=O" + ], + "isIntermediate": true, + "description": "Single chlorination of proansamitocin" + } + ], + "evidence": { + "evidenceCode": [ + "Knock-out studies" + ], + "references": [ + "doi:10.1039/C1MB05036B" + ] + } + } + ] +} \ No newline at end of file