diff --git a/mite_data/data/b34629ba-7edd-11f1-9115-dd113f401ed3.json b/mite_data/data/b34629ba-7edd-11f1-9115-dd113f401ed3.json new file mode 100644 index 00000000..46441cb8 --- /dev/null +++ b/mite_data/data/b34629ba-7edd-11f1-9115-dd113f401ed3.json @@ -0,0 +1,68 @@ +{ + "accession": "MITE9999999", + "status": "pending", + "comment": "AryC is a Cytochrome P450 monooxygenase responsible for the C-C biaryl bond formation in arylomycins.", + "changelog": [ + { + "version": "1", + "date": "2026-07-13", + "contributors": [ + "0009-0008-8086-5325" + ], + "reviewers": [ + "BBBBBBBBBBBBBBBBBBBBBBBB" + ], + "comment": "New entry." + } + ], + "enzyme": { + "name": "AryC", + "description": "Cytochrome P450", + "references": [ + "doi:10.1021/ja2040877", + "doi:10.1002/chem.202103389" + ], + "databaseIds": { + "uniprot": "UPI0001AEDB4C", + "genpept": "EWS95123.1", + "mibig": "BGC0000306" + }, + "cofactors": { + "organic": [ + "Heme" + ], + "inorganic": [ + "Fe" + ] + } + }, + "reactions": [ + { + "tailoring": [ + "Biaryl bond formation" + ], + "description": "AryC catalyzes C-C biaryl bond formation resulting in Arylomycin A2.", + "reactionSMARTS": "[#6:1]-[#6:2]-[#6:3]-[#6:4]-[#6:5]-[#6:6]-[#6:7]-[#6:8]-[#6:9]-[#6:10]-[#6:11]-[#6:12]-[#6:13]-[#6:14]-[#6:15]-[#6:16](-[#7:18](-[#6:20](-[#6:23](-[#7:25]-[#6:26](-[#6:28](-[#7:30]-[#6:31]-[#6:32](-[#7:34](-[#6:36](-[#6:57](=[#8:58])-[#7:56]-[#6:55](-[#6:59])-[#6:53](=[#8:54])-[#7:52]-[#6:51](-[#6:60](-[#8:62])=[#8:61])-[#6:50]-[#6:48]1:[#6:49]:[#6:44]:[#6:45](-[#8:63]):[#6:46]:[#6:47]:1)-[#6:37]1:[#6:42]:[#6:41]:[#6:40](-[#8:43]):[#6:39]:[#6:38]:1)-[#6:35])=[#8:33])=[#8:29])-[#6:27])=[#8:24])-[#6:21]-[#8:22])-[#6:19])=[#8:17]>>[#6:1]-[#6:2]-[#6:3]-[#6:4]-[#6:5]-[#6:6]-[#6:7]-[#6:8]-[#6:9]-[#6:10]-[#6:11]-[#6:12]-[#6:13]-[#6:14]-[#6:15]-[#6:16](-[#7:18](-[#6:20](-[#6:23](-[#7:25]-[#6:26](-[#6:28](-[#7:30]-[#6:31]-[#6:32](-[#7:34](-[#6:36]1-[#6:57](=[#8:58])-[#7:56]-[#6:55](-[#6:59])-[#6:53](=[#8:54])-[#7:52]-[#6:51](-[#6:60](-[#8:62])=[#8:61])-[#6:50]-[#6:48]2:[#6:47]:[#6:46](:[#6:45](-[#8:63]):[#6:44]:[#6:49]:2)-[#6:41]2:[#6:40](-[#8:43]):[#6:39]:[#6:38]:[#6:37]-1:[#6:42]:2)-[#6:35])=[#8:33])=[#8:29])-[#6:27])=[#8:24])-[#6:21]-[#8:22])-[#6:19])=[#8:17]", + "reactions": [ + { + "substrate": "CCCCCCCCCCCCCCCC(=O)N(C)C(CO)C(=O)NC(C)C(=O)NCC(=O)N(C)C(C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)c1ccc(O)cc1", + "products": [ + "CCCCCCCCCCCCCCCC(=O)N(C)C(CO)C(=O)NC(C)C(=O)NCC(=O)N(C)C1C(=O)NC(C)C(=O)NC(C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O" + ], + "isIntermediate": true, + "description": "AryC enzymatic cross-coupling establishes the biaryl bond formation without the requirement of attaching precursor peptide substrates to PCP- or PCP-X interaction partners." + } + ], + "evidence": { + "evidenceCode": [ + "Inference from genomic data and chemical structure", + "In vitro assay" + ], + "references": [ + "doi:10.1021/ja2040877", + "doi:10.1002/chem.202103389" + ] + } + } + ] +} \ No newline at end of file