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Contributor submission SttH #884

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mite-bot Aug 19, 2026
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mite-bot Aug 19, 2026
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172 changes: 172 additions & 0 deletions mite_data/data/320b259e-9bc0-11f1-a881-7d5f8d37e7b5.json
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{
"accession": "MITE9999999",
"status": "pending",
"comment": "Halogenation of both D-tryptophan and L-tryptophan. MIBiG: BGC0000382 shows no gene for putative halogenase and no identification for flavin reductase auxiliary enzyme stfre found.",
"changelog": [
{
"version": "1",
"date": "2026-08-19",
"contributors": [
"0009-0000-8651-1669"
],
"reviewers": [
"BBBBBBBBBBBBBBBBBBBBBBBB"
],
"comment": "New entry."
}
],
"enzyme": {
"name": "SttH",
"description": "Flavin-dependent halogenase",
"references": [
"doi:10.1007/s10529-011-0595-7",
"doi:10.1002/cbic.201600051"
],
"databaseIds": {
"uniprot": "E9P162",
"genpept": "ADW94630.1"
},
"cofactors": {
"organic": [
"FAD",
"NAD"
]
}
},
"reactions": [
{
"tailoring": [
"Halogenation"
],
"description": "Lysine activates HOCl, which attacks L-tryptophan to form a Wheland intermediate. Aromaticity is restored through deprotonation by a glutamate residue, yielding 6-chloro-tryptophan or 6-bromo-tryptophan.",
"reactionSMARTS": "[#7:1]-[#6:2](-[#6:3]-[c:4]1[c:5][nH1:6][c:7]2[c:8][c:9][c:10][c:11][c:12]12)-[#6:13](-[#8:14])=[O:15]>>[#7:1]-[#6:2](-[#6:3]-[c:4]1[c:5][nH1:6][c:7]2[c:8][c:9](-[#17,#35:10])[c:11][c:12][c:13]12)-[#6:14](-[#8:15])=[O]",
"reactions": [
{
"substrate": "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O",
"products": [
"N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)O",
"N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O"
],
"isIntermediate": false,
"description": "Halogenation of tryptophan yielding 6-chloro-tryptophan or 6-bromo-tryptophan"
}
],
"evidence": {
"evidenceCode": [
"Heterologous expression",
"In vitro assay"
],
"references": [
"doi:10.1007/s10529-011-0595-7"
]
},
"databaseIds": {
"rhea": "55900"
}
},
{
"tailoring": [
"Halogenation"
],
"description": "Single chlorination of kynurenine",
"reactionSMARTS": "[#6:1]1:[#6:6]:[#6:5](-[#6:7](-[#6:9]-[#6@:10](/[#7:14])-[#6:11](-[#8:13])=[#8:12])=[#8:8]):[#6:4](-[#7:15]):[#6:3]:[#6:2]:1>>[#6:1]1(-[Cl]):[#6:6]:[#6:5](-[#6:7](-[#6:9]-[#6@:10](/[#7:14])-[#6:11](-[#8:13])=[#8:12])=[#8:8]):[#6:4](-[#7:15]):[#6:3]:[#6:2]:1",
"reactions": [
{
"substrate": "Nc1ccccc1C(=O)C[C@H](N)C(=O)O",
"products": [
"Nc1ccc(Cl)cc1C(=O)C[C@H](N)C(=O)O"
],
"isIntermediate": false,
"description": "Chlorination of kynurenine to C5-chloro-kynurenine"
}
],
"evidence": {
"evidenceCode": [
"Heterologous expression",
"In vitro assay"
],
"references": [
"doi:10.1002/cbic.201600051"
]
}
},
{
"tailoring": [
"Halogenation"
],
"description": "Single chlorination of anthranilamide",
"reactionSMARTS": "[#6:1]1:[#6:6]:[#6:5](-[#6:7](-[#7:9])=[#8:8]):[#6:4](-[#7:10]):[#6:3]:[#6:2]:1>>[#6:1]1(-[Cl]):[#6:6]:[#6:5](-[#6:7](-[#7:9])=[#8:8]):[#6:4](-[#7:10]):[#6:3]:[#6:2]:1",
"reactions": [
{
"substrate": "NC(=O)c1ccccc1N",
"products": [
"NC(=O)c1cc(Cl)ccc1N"
],
"isIntermediate": false,
"description": "Chlorination of anthranilamide to C5-chloro-anthranilamide"
}
],
"evidence": {
"evidenceCode": [
"Heterologous expression",
"In vitro assay"
],
"references": [
"doi:10.1002/cbic.201600051"
]
}
},
{
"tailoring": [
"Halogenation"
],
"description": "Single chlorination of anthranilic acid",
"reactionSMARTS": "[#6:1]1:[#6:6]:[#6:5](-[#6:7](-[#8:9])=[#8:8]):[#6:4](-[#7:10]):[#6:3]:[#6:2]:1>>[#6:1]1(-[Cl]):[#6:6]:[#6:5](-[#6:7](-[#8:9])=[#8:8]):[#6:4](-[#7:10]):[#6:3]:[#6:2]:1",
"reactions": [
{
"substrate": "Nc1ccccc1C(=O)O",
"products": [
"Nc1ccc(Cl)cc1C(=O)O"
],
"isIntermediate": false,
"description": "Chlorination of anthranilic acid to C5-chloro-anthranilic acid"
}
],
"evidence": {
"evidenceCode": [
"Heterologous expression",
"In vitro assay"
],
"references": [
"doi:10.1002/cbic.201600051"
]
}
},
{
"tailoring": [
"Halogenation"
],
"description": "Single chlorination of N-phenylanthranilic acid",
"reactionSMARTS": "[#6:1]1:[#6:6]:[#6:5]:[#6:4](-[#7:7]-[#6:8]2:[#6:13](-[#6:14](-[#8:16])=[#8:15]):[#6:12]:[#6:11]:[#6:10]:[#6:9]:2):[#6:3]:[#6:2]:1>>[#6:1]1(-[Cl]):[#6:2]:[#6:3]:[#6:4](-[#7:7]-[#6:8]2:[#6:13](-[#6:14](-[#8:16])=[#8:15]):[#6:12]:[#6:11]:[#6:10]:[#6:9]:2):[#6:5]:[#6:6]:1",
"reactions": [
{
"substrate": "O=C(O)c1ccccc1Nc1ccccc1",
"products": [
"O=C(O)c1ccccc1Nc1ccc(Cl)cc1"
],
"isIntermediate": false,
"description": "Chlorination of N-phenylanthranilic acid acid to N-phenylanthranilic acid"
}
],
"evidence": {
"evidenceCode": [
"Heterologous expression",
"In vitro assay"
],
"references": [
"doi:10.1002/cbic.201600051"
]
}
}
]
}
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