diff --git a/mite_data/data/163ea9fa-b04a-11f1-b4b1-cf84655b59e7.json b/mite_data/data/163ea9fa-b04a-11f1-b4b1-cf84655b59e7.json new file mode 100644 index 00000000..db63de8f --- /dev/null +++ b/mite_data/data/163ea9fa-b04a-11f1-b4b1-cf84655b59e7.json @@ -0,0 +1,66 @@ +{ + "accession": "MITE9999999", + "status": "pending", + "comment": "PaaA catalyzes dual dehydration and decarboxylation of two glutamic acid residues on the EEN core of the precursor peptide to generate a bicyclic structure in the biosynthesis of Pantocin A", + "changelog": [ + { + "version": "1", + "date": "2026-09-14", + "contributors": [ + "0009-0008-8086-5325" + ], + "reviewers": [ + "BBBBBBBBBBBBBBBBBBBBBBBB" + ], + "comment": "New entry." + } + ], + "enzyme": { + "name": "PaaA", + "description": "ThiF/E1 like enzyme family", + "references": [ + "doi:10.1021/acschembio.6c00650", + "doi:10.1021/jacs.5b13529" + ], + "databaseIds": { + "uniprot": "UPI0006DD4730", + "genpept": "KPA06477.1", + "mibig": "BGC0002317" + }, + "cofactors": { + "organic": [ + "Adenosine triphosphate" + ] + } + }, + "reactions": [ + { + "tailoring": [ + "Cyclization", + "Decarboxylation", + "Dehydration" + ], + "description": "PaaA catalyzes the double dehydration and decarboxylation of two Glu residues (E16 and E17) to form a bicyclic core of Pantocin A", + "reactionSMARTS": 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+ "reactions": [ + { + "substrate": "CCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(CO)C(=O)NC(C)C(=O)NC(C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)O)C(C)C)C(C)CC)C(C)C)C(C)O)C(C)O)C(C)CC)C(C)CC)C(C)O", + "products": [ + "CCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(CO)C(=O)NC(C)C(=O)NC(C(=O)NC(C(=O)NC1CCC2=CCC(C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)O)C(C)C)C(C)CC)C(C)C)C(C)O)N2C1=O)C(C)O)C(C)CC)C(C)CC)C(C)O" + ], + "isIntermediate": true, + "description": "PaaP precursor peptide: MIKFSTLSQRISAITEENAMYTKGQVIVLS" + } + ], + "evidence": { + "evidenceCode": [ + "In vitro assay" + ], + "references": [ + "doi:10.1021/acschembio.6c00650", + "doi:10.1021/jacs.5b13529" + ] + } + } + ] +} \ No newline at end of file