{
    "accession": "MITE0000072",
    "status": "active",
    "changelog": [
        {
            "version": "1",
            "date": "2024-07-30",
            "contributors": [
                "0000-0001-7411-5925"
            ],
            "reviewers": [
                "0000-0002-9747-3423",
                "0000-0001-6534-6609"
            ],
            "comment": "Initial entry. Reviewer 1 checked crosslinks, factual correctness, and reaction description, UniProt ID yet unreviewed. Reviewer 2 replaced CXSMARTS with normal SMARTS."
        }
    ],
    "enzyme": {
        "name": "TdaE",
        "description": "Flavoprotein dioxygenase",
        "references": [
            "doi:10.1021/jacs.1c04996"
        ],
        "databaseIds": {
            "uniprot": "UPI0001633292",
            "genpept": "AFO93376.1",
            "mibig": "BGC0000932"
        }
    },
    "reactions": [
        {
            "tailoring": [
                "Dioxygenation"
            ],
            "description": "TdaE relies on its substrate as electron donor (rather than NAD(P)H) for O2 activation and covalent flavin-oxygen adduct formation. Then, TdaE incorporates both O2-derived oxygen atoms into the substrate most likely via transient FlN5OO and FlN5O species, thereby breaking the CoA thioester bond and epoxidizing the tropone ring. ",
            "reactionSMARTS": "[#6]-[#6](-[#6](-[#6](-[#7]-[#6]-[#6]-[#6](-[#7]-[#6]-[#6]-[#16]-[#6:49](-[#6:51]1-[#6:58]=[#6:57]-[#6:56]=[#6:55]-[#6:54]-[#6:52]=1-[#8:53])=[#8:50])=[#8])=[#8])-[#8])(-[#6]-[#8]-[#15](-[#8]-[#15](-[#8]-[#6]-[#6]1-[#6](-[#8]-[#15](-[#8])(-[#8])=[#8])-[#6](-[#8])-[#6](-[#7]2:[#6]3:[#6](:[#6](:[#7]:[#6]:[#7]:3)-[#7]):[#7]:[#6]:2)-[#8]-1)(-[#8])=[#8])(-[#8])=[#8])-[#6]>>[#8]-[#6:49](/[#6@@:51]12-[#8]\\[#6@@:58]-1-[#6:57]=[#6:56]-[#6:55]=[#6:54]-[#6:52]-2=[#8:53])=[#8:50]",
            "reactions": [
                {
                    "substrate": "CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)C1=C(O)CC=CC=C1",
                    "products": [
                        "O=C(O)[C@@]12O[C@@H]1C=CC=CC2=O"
                    ],
                    "isIntermediate": true
                }
            ],
            "evidence": {
                "evidenceCode": [
                    "In vitro assay"
                ],
                "references": [
                    "doi:10.1021/jacs.1c04996"
                ]
            }
        }
    ]
}