diff --git a/mite_data/data/MITE9999999.json b/mite_data/data/MITE9999999.json new file mode 100644 index 00000000..1c35574a --- /dev/null +++ b/mite_data/data/MITE9999999.json @@ -0,0 +1,78 @@ +{ + "accession": "MITE9999999", + "status": "active", + "comment": "Methylation of Fusicoccin Q to give Fusicoccin P and related terpenoid intermediates.", + "changelog": [ + { + "version": "1", + "date": "2026-05-15", + "contributors": [ + "0000-0002-0771-9611" + ], + "reviewers": [ + "0000-0003-4819-2251" + ], + "comment": "Revised SMARTS/SMILES, added side reactions observed in vitro, added cofactor information." + } + ], + "enzyme": { + "name": "PaMT", + "description": "O-Methyltransferase", + "references": [ + "doi:10.1371/journal.pone.0042090" + ], + "databaseIds": { + "uniprot": "L0MXX3", + "genpept": "BAM71033.1" + }, + "cofactors": { + "organic": [ + "SAM" + ] + } + }, + "reactions": [ + { + "tailoring": [ + "Methylation" + ], + "description": "O-methylation of fusicoccin terpene scaffold to yield methylated derivatives.", + "reactionSMARTS": "[#6:1]-[#6:2](-[#6:4]1-[#6:23]-[#6:22]-[#6@@:20]2(/[#6:21])-[#6:5]=1-[#6@:6](-[#6@@:8](-[#6@@:10](-[#6@:12]1/[#6:18](=[#6:19]-2)-[#6@@:15](/[#6:16]-[#8:17])-[#6:14]-[#6:13]-1)/[#6:11])/[#8:9])\\[#8:7])-[#6:3]>>[#6:3]-[#6:2](-[#6:4]1-[#6:23]-[#6:22]-[#6@@:20]2(/[#6:21])-[#6:5]=1-[#6@:6](-[#6@@:8](-[#6@@:10](-[#6@:12]1/[#6:18](=[#6:19]-2)-[#6@@:15](/[#6:16]-[#8:17]-[#6])-[#6:14]-[#6:13]-1)/[#6:11])/[#8:9])\\[#8:7])-[#6:1]", + "reactions": [ + { + "substrate": "CC(C)C1=C2[C@@H](OC3O[C@H](CO)[C@@H](O)C(O)C3O)[C@H](O)[C@H](C)[C@@H]3CC[C@H](CO)/C3=C/[C@@]2(C)[C@@H](O)C1", + "products": [ + "COC[C@H]1CC[C@@H]2C1=C[C@]1(C)C(=C(C(C)C)C[C@@H]1O)[C@@H](OC1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)[C@@H]2C" + ], + "isIntermediate": true, + "description": "Methylation of fusicoccin Q to yield fusicoccin P, intermediate in the biosynthetic patwhay of fusicoccin A. Could not be demonstrated in vitro due to unavaialability of substrate, inferred." + }, + { + "substrate": "CC(C)C1=C2[C@@H](O)[C@H](O)[C@H](C)[C@@H]3CC[C@H](CO)/C3=C/[C@@]2(C)CC1", + "products": [ + "COC[C@H]1CC[C@@H]2C1=C[C@@]1(C)CCC(C(C)C)=C1[C@@H](O)[C@H](O)[C@@H]2C" + ], + "isIntermediate": true, + "description": "Methylation of fusicoccin H aglycon to 16-O-methyl derivative, observed in vitro in trace amounts." + }, + { + "substrate": "CC(C)C1=C2[C@@H](OC3O[C@H](CO)[C@@H](O)C(O)C3O)[C@H](O)[C@H](C)[C@@H]3CC[C@H](CO)/C3=C/[C@@]2(C)CC1", + "products": [ + "COC[C@H]1CC[C@@H]2C1=C[C@@]1(C)CCC(C(C)C)=C1[C@@H](OC1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)[C@@H]2C" + ], + "isIntermediate": true, + "description": "Methylation of fusicoccin H to yield 16-O-methyl-fusicoccin H, observed in vitro but not main step of the biosynthetic pathway." + } + ], + "evidence": { + "evidenceCode": [ + "Inference from genomic data and chemical structure", + "In vitro assay" + ], + "references": [ + "doi:10.1371/journal.pone.0042090" + ] + } + } + ] +} \ No newline at end of file