diff --git a/mite_data/data/MITE9999999.json b/mite_data/data/MITE9999999.json new file mode 100644 index 00000000..3ae8bde2 --- /dev/null +++ b/mite_data/data/MITE9999999.json @@ -0,0 +1,67 @@ +{ + "accession": "MITE9999999", + "status": "active", + "comment": "epoxidation and hydroxylation of a macrolide FD-891 in a stepwise manner", + "changelog": [ + { + "version": "1", + "date": "2026-07-14", + "contributors": [ + "0000-0003-3002-6458" + ], + "reviewers": [ + "0000-0002-4540-6501" + ], + "comment": "Changed Description" + } + ], + "enzyme": { + "name": "gfsF", + "description": "Cytochrome P450", + "references": [ + "doi:10.1002/cbic.201000214" + ], + "databaseIds": { + "uniprot": "E0D207", + "genpept": "BAJ16472.1", + "mibig": "BGC0000058" + }, + "cofactors": { + "organic": [ + "Heme" + ], + "inorganic": [ + "Fe" + ] + } + }, + "reactions": [ + { + "tailoring": [ + "Hydroxylation", + "Monooxygenation", + "Other" + ], + "description": "GfsF catalyzes both epoxidation and hydroxylation as a dual functional P450 monooxygenase in the biosynthesis of FD-891", + "reaction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reactions": [ + { + "substrate": "CO[C@@H](C)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C/C=C/C[C@H](C)[C@@H]1C/C=C/CC/C=C/[C@@H](O)[C@H](C)/C=C(C)\\C=C(\\C)C(=O)O1", + "products": [ + "CO[C@@H](C)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C/C=C/C[C@H](C)[C@@H]1CC=CC[C@@H](O)[C@@H]2O[C@H]2[C@@H](O)[C@H](C)C=C(C)C=C(C)C(=O)O1" + ], + "isIntermediate": true + } + ], + "evidence": { + "evidenceCode": [ + "In vitro assay", + "Knock-out studies" + ], + "references": [ + "doi:10.1002/cbic.201000214" + ] + } + } + ] +} \ No newline at end of file