{
    "accession": "MITE0000008",
    "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 R-group and wildcards to real co-factors"
        },
        {
            "version": "2",
            "date": "2025-07-25",
            "contributors": [
                "AAAAAAAAAAAAAAAAAAAAAAAA"
            ],
            "reviewers": [
                "0000-0001-6534-6609"
            ],
            "comment": "Added cofactor information"
        },
        {
            "version": "3",
            "date": "2025-08-26",
            "contributors": [
                "AAAAAAAAAAAAAAAAAAAAAAAA"
            ],
            "reviewers": [
                "0000-0001-6534-6609"
            ],
            "comment": "Homogenized enzyme descriptions"
        }
    ],
    "enzyme": {
        "name": "CalO2",
        "description": "Cytochrome P450",
        "references": [
            "doi:10.1002/prot.22131"
        ],
        "databaseIds": {
            "uniprot": "Q8KND6",
            "genpept": "AAM94799.1",
            "mibig": "BGC0000033"
        },
        "cofactors": {
            "inorganic": [
                "Fe"
            ],
            "organic": [
                "Heme"
            ]
        }
    },
    "reactions": [
        {
            "tailoring": [
                "Hydroxylation"
            ],
            "description": "Hydroxylation of iodinated orsellenic acid derivate, assumed to be bound to coenzyme A",
            "reactionSMARTS": "[#16:1](-[#6:15]-[#6:16]-[#7:17]-[#6:18](=[#8:61])-[#6:19]-[#6:20]-[#7:21]-[#6:22](=[#8:60])-[#6@@:23](-[#6:25](-[#6:59])(-[#6:58])-[#6:26]-[#8:27]-[#15:28](=[#8:57])(-[#8:56])-[#8:29]-[#15:30](=[#8:55])(-[#8:54])-[#8:31]-[#6:32]/[#6@@:33]1-[#6@@:48](\\[#8:49]-[#15:50](=[#8:53])(-[#8:52])-[#8:51])-[#6@@:46](\\[#8:47])-[#6@:35](/[#7:36]2:[#6:45]:[#7:44]:[#6:38]3:[#6:39](:[#7:41]:[#6:42]:[#7:43]:[#6:37]:2:3)-[#7:40])-[#8:34]-1)/[#8:24])-[#6:2](=[#8:14])-[#6:3]1:[#6:11](-[#8:12]-[#6:13]):[#6:10]:[#6:8](-[#8:9]):[#6:6](-[I:7]):[#6:4]:1-[#6:5]>>[#16:1](-[#6:15]-[#6:16]-[#7:17]-[#6:18](=[#8:61])-[#6:19]-[#6:20]-[#7:21]-[#6:22](=[#8:60])-[#6@@:23](-[#6:25](-[#6:58])(-[#6:59])-[#6:26]-[#8:27]-[#15:28](=[#8:57])(-[#8:56])-[#8:29]-[#15:30](=[#8:55])(-[#8:54])-[#8:31]-[#6:32]/[#6@@:33]1-[#6@@:48](\\[#8:49]-[#15:50](=[#8:53])(-[#8:51])-[#8:52])-[#6@@:46](\\[#8:47])-[#6@:35](/[#7:36]2:[#6:45]:[#7:44]:[#6:38]3:[#6:39](:[#7:41]:[#6:42]:[#7:43]:[#6:37]:2:3)-[#7:40])-[#8:34]-1)/[#8:24])-[#6:2](=[#8:14])-[#6:3]1:[#6:11](-[#8:12]-[#6:13]):[#6:10](-[#8]):[#6:8](-[#8:9]):[#6:6](-[I:7]):[#6:4]:1-[#6:5]",
            "reactions": [
                {
                    "substrate": "COc1cc(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(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"
                    ],
                    "isIntermediate": true,
                    "description": "Substrate bound to coenzyme A"
                }
            ],
            "evidence": {
                "evidenceCode": [
                    "In vitro assay"
                ],
                "references": [
                    "doi:10.1002/prot.22131"
                ]
            }
        },
        {
            "tailoring": [
                "Hydroxylation"
            ],
            "description": "Hydroxylation of iodinated orsellenic acid derivate, assumed to be bound to 4'-phosphopantetheine",
            "reactionSMARTS": "[#6:1]-[#6:2](-[#6@@:10](/[#8:21])-[#6:11](-[#7:13]-[#6:14]-[#6:15]-[#6:16](-[#7:18]-[#6:19]-[#6:20]-[#16:22]-[#6:23](-[#6:25]1:[#6:34](-[#6:35]):[#6:32](-[I:33]):[#6:30](-[#8:31]):[#6:29]:[#6:26]:1-[#8:27]-[#6:28])=[#8:24])=[#8:17])=[#8:12])(-[#6:4]-[#8:5]-[#15:6](-[#8:9])(-[#8:8])=[#8:7])-[#6:3]>>[#6:3]-[#6:2](-[#6:1])(-[#6:4]-[#8:5]-[#15:6](=[#8:7])(-[#8:8])-[#8:9])-[#6@:10](-[#6:11](=[#8:12])-[#7:13]-[#6:14]-[#6:15]-[#6:16](=[#8:17])-[#7:18]-[#6:19]-[#6:20]-[#16:22]-[#6:23](=[#8:24])-[#6:25]1:[#6:26](-[#8:27]-[#6:28]):[#6:29](-[#8]):[#6:30](-[#8:31]):[#6:32](-[I:33]):[#6:34]:1-[#6:35])\\[#8:21]",
            "reactions": [
                {
                    "substrate": "COc1cc(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(O)c(I)c(C)c1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)O"
                    ],
                    "isIntermediate": true,
                    "description": "Substrate bound to 4'-phosphopantetheine"
                }
            ],
            "evidence": {
                "evidenceCode": [
                    "In vitro assay"
                ],
                "references": [
                    "doi:10.1002/prot.22131"
                ]
            }
        }
    ]
}