{
    "accession": "MITE0000007",
    "status": "active",
    "changelog": [
        {
            "version": "1",
            "date": "2024-07-30",
            "contributors": [
                "0000-0003-3002-6458",
                "0000-0002-9747-3423"
            ],
            "reviewers": [
                "0000-0001-6534-6609"
            ],
            "comment": "Initial entry. Reviewer 1 changed wildcards to actual representation of co-enzymes"
        },
        {
            "version": "2",
            "date": "2025-07-25",
            "contributors": [
                "AAAAAAAAAAAAAAAAAAAAAAAA"
            ],
            "reviewers": [
                "0000-0001-6534-6609"
            ],
            "comment": "Added cofactor information"
        }
    ],
    "enzyme": {
        "name": "CalO1",
        "description": "O-methyltransferase",
        "references": [
            "doi:10.1002/prot.22131"
        ],
        "databaseIds": {
            "uniprot": "Q8KNE5",
            "genpept": "AAM70343.1",
            "mibig": "BGC0000033"
        },
        "cofactors": {
            "inorganic": [
                "FeS"
            ],
            "organic": [
                "SAM"
            ]
        }
    },
    "reactions": [
        {
            "tailoring": [
                "Methylation"
            ],
            "description": "O-methylation of iodinated orsellenic acid derivate, assumed to be bound to 4'-phosphopantetheine co-factor",
            "reactionSMARTS": "[#6:1]-[#6:2](-[#6:21])(-[#6:15]-[#8:16]-[#15:17](=[#8:20])(-[#8:19])-[#8:18])-[#6@:3](-[#6:5](=[#8:14])-[#7:6]-[#6:7]-[#6:8]-[#6:9](=[#8:13])-[#7:10]-[#6:11]-[#6:12]-[#16:22]-[#6:23](-[#6:25]1:[#6:34](-[#8:35]-[#6:36]):[#6:32](-[#8:33]):[#6:30](-[#8:31]):[#6:28](-[I:29]):[#6:26]:1-[#6:27])=[#8:24])\\[#8:4]>>[#6:21]-[#6:2](-[#6:1])(-[#6:15]-[#8:16]-[#15:17](=[#8:20])(-[#8:18])-[#8:19])-[#6@:3](-[#6:5](=[#8:14])-[#7:6]-[#6:7]-[#6:8]-[#6:9](=[#8:13])-[#7:10]-[#6:11]-[#6:12]-[#16:22]-[#6:23](-[#6:25]1:[#6:34](-[#8:35]-[#6:36]):[#6:32](-[#8:33]-[#6]):[#6:30](-[#8:31]):[#6:28](-[I:29]):[#6:26]:1-[#6:27])=[#8:24])\\[#8:4]",
            "reactions": [
                {
                    "substrate": "COc1c(O)c(O)c(I)c(C)c1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)O",
                    "products": [
                        "COc1c(O)c(I)c(C)c(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)O)c1OC"
                    ],
                    "isIntermediate": true,
                    "description": "Substrate bound as thioester to 4'-phosphopantetheine (acyl carrier protein prosthetic group)"
                }
            ],
            "evidence": {
                "evidenceCode": [
                    "In vitro assay"
                ],
                "references": [
                    "doi:10.1002/cbic.201402119"
                ]
            }
        },
        {
            "tailoring": [
                "Methylation"
            ],
            "description": "O-methylation of iodinated orsellenic acid derivate, assumed to be bound to coenzyme A cofactor",
            "reactionSMARTS": "[#6:1](-[#16:15]-[#6:16]-[#6:17]-[#7:18]-[#6:19](-[#6:21]-[#6:22]-[#7:23]-[#6:24](-[#6@@:26](-[#6:28](-[#6:31]-[#8:32]-[#15:33](-[#8:36]-[#15:37](-[#8:40]-[#6:41]/[#6@@:42]1-[#6@@:57](\\[#8:58]-[#15:59](-[#8:62])(-[#8:61])=[#8:60])-[#6@@:55](\\[#8:56])-[#6@:44](/[#7:45]2:[#6:54]3:[#6:48](:[#6:49](:[#7:51]:[#6:52]:[#7:53]:3)-[#7:50]):[#7:47]:[#6:46]:2)-[#8:43]-1)(-[#8:39])=[#8:38])(-[#8:35])=[#8:34])(-[#6:30])-[#6:29])/[#8:27])=[#8:25])=[#8:20])(-[#6:3]1:[#6:12](-[#8:13]-[#6:14]):[#6:10](-[#8:11]):[#6:8](-[#8:9]):[#6:6](-[I:7]):[#6:4]:1-[#6:5])=[#8:2]>>[#16:15](-[#6:16]-[#6:17]-[#7:18]-[#6:19](-[#6:21]-[#6:22]-[#7:23]-[#6:24](-[#6@@:26](-[#6:28](-[#6:31]-[#8:32]-[#15:33](-[#8:36]-[#15:37](-[#8:40]-[#6:41]/[#6@@:42]1-[#6@@:57](\\[#8:58]-[#15:59](-[#8:61])(-[#8:62])=[#8:60])-[#6@@:55](\\[#8:56])-[#6@:44](/[#7:45]2:[#6:54]3:[#6:48](:[#6:49](:[#7:51]:[#6:52]:[#7:53]:3)-[#7:50]):[#7:47]:[#6:46]:2)-[#8:43]-1)(-[#8:39])=[#8:38])(-[#8:35])=[#8:34])(-[#6:30])-[#6:29])/[#8:27])=[#8:25])=[#8:20])-[#6:1](-[#6:3]1:[#6:12](-[#8:13]-[#6:14]):[#6:10](-[#8:11]-[#6]):[#6:8](-[#8:9]):[#6:6](-[I:7]):[#6:4]:1-[#6:5])=[#8:2]",
            "reactions": [
                {
                    "substrate": "COc1c(O)c(O)c(I)c(C)c1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O",
                    "products": [
                        "COc1c(O)c(I)c(C)c(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)c1OC"
                    ],
                    "isIntermediate": true,
                    "description": "Substrate bound as thioester to coenzyme A"
                }
            ],
            "evidence": {
                "evidenceCode": [
                    "In vitro assay"
                ],
                "references": [
                    "doi:10.1002/cbic.201402119"
                ]
            }
        }
    ]
}