diff --git a/mite_data/data/70007398-c22e-11f0-b219-2a1693e7738c.json b/mite_data/data/70007398-c22e-11f0-b219-2a1693e7738c.json new file mode 100644 index 000000000..08626afb1 --- /dev/null +++ b/mite_data/data/70007398-c22e-11f0-b219-2a1693e7738c.json @@ -0,0 +1,61 @@ +{ + "accession": "MITE9999999", + "status": "pending", + "comment": "Copper-dependent cyclase", + "changelog": [ + { + "version": "1", + "date": "2025-11-15", + "contributors": [ + "0000-0002-8834-593X" + ], + "reviewers": [ + "BBBBBBBBBBBBBBBBBBBBBBBB" + ], + "comment": "new entry." + } + ], + "enzyme": { + "name": "ArbB2", + "description": "burpitide cyclases/BURP-domain peptide cyclases", + "references": [ + "doi:10.1021/jacs.4c15470" + ], + "databaseIds": { + "uniprot": "UPI000F5D181E" + }, + "cofactors": { + "inorganic": [ + "Cu" + ] + } + }, + "reactions": [ + { + "tailoring": [ + "Cyclization" + ], + "description": "Macrocyclization through side chain cross-links", + "reactionSMARTS": "[#6:1]-[#6:2](-[#6:4]\\[#6@@:5](-[#6:18](-[#7:20]\\[#6@:21](-[#6:32](-[#7:34]-[#6:35]-[#6:36](-[#7:38]\\[#6@:39](-[#6:48](-[#8:50])=[#8:49])-[#6:40]-[#6:41]1:[#6:47]:[#6:46]:[#6:44](-[#8:45]):[#6:43]:[#6:42]:1)=[#8:37])=[#8:33])-[#6:22]-[#6:23]1:[#6:31]2:[#6:26](:[#6:27]:[#6:28]:[#6:29]:[#6:30]:2):[#7:25]:[#6:24]:1)=[#8:19])-[#7:6]-[#6:7](-[#6@:9](-[#6:11]-[#6:12]1:[#6:17]:[#6:16]:[#6:15]:[#6:14]:[#6:13]:1)\\[#7:10])=[#8:8])-[#6:3]>>[#6:3]-[#6:2](-[#6:4]1-[#8:45]-[#6:44]2:[#6:43]:[#6:42]:[#6:41](:[#6:47]:[#6:46]:2)-[#6:40]-[#6@@:39](-[#6:48](-[#8:50])=[#8:49])\\[#7:38]-[#6:36](=[#8:37])-[#6:35]-[#7:34]-[#6:32](=[#8:33])-[#6@:21](-[#6:22]-[#6:23]2:[#6:31]3:[#6:26](:[#6:27]:[#6:28]:[#6:29]:[#6:30]:3):[#7:25]:[#6:24]:2)\\[#7:20]-[#6:18](=[#8:19])-[#6@:5]\\1-[#7:6]-[#6:7](-[#6@:9](-[#6:11]-[#6:12]1:[#6:13]:[#6:14]:[#6:15]:[#6:16]:[#6:17]:1)\\[#7:10])=[#8:8])-[#6:1]", + "reactions": [ + { + "substrate": "CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O", + "products": [ + "CC(C)C1Oc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccccc1" + ], + "isIntermediate": true + } + ], + "evidence": { + "evidenceCode": [ + "Chemical probe", + "Inference from genomic data and chemical structure", + "In vitro assay" + ], + "references": [ + "doi:10.1021/jacs.4c15470" + ] + } + } + ] +} \ No newline at end of file