diff --git a/mite_data/fasta/MITE0000463.fasta b/mite_data/fasta/MITE0000463.fasta new file mode 100644 index 00000000..0311b6e2 --- /dev/null +++ b/mite_data/fasta/MITE0000463.fasta @@ -0,0 +1,10 @@ +>MITE0000463 A8W2Z0 +MNKPIKNIVIVGGGTAGWMAASYLVRALQQQANITLIESAAIPRIGVGEATIPSLQKVFF +DFLGIPEREWMPQVNGAFKAAIKFVNWRKSPDHSRDDHFYHLFGNVPNCDGVPLTHYWLR +KREQGFRQPMEYACYPQPGALDGKLAPCLADGTRQMSHAWHFDAHLVADFLKRWAVERGV +NRVVDEVVEVRLNDRGYISTLLTKEGRTLEADLFIDCSGMRGLLINQALKEPFIDMSDYL +LCDSAVASAVPNDDAREGVEPYTSAIAMNSGWTWKIPMLGRFGSGYVFSSKFTSRDQATA +DFLNLWGLSDNQPLNQIKFRVGRNKRAWVNNCVSIGLSSCFLEPLESTGIYFIYAALYQL +VKHFPDTSFDPRLSDAFNAEIVHMFDDCRDFVQAHYFTASREDTPFWLANRHELRLSDAI +KEKVQRYKAGLPLTTTSFDDSTYYETFDYEFKNFWLNGNYYCIFAGLGMLPDRSLPLLQH +RPESIEKAEAMFASIQREAERLRTSLPTNYDYLRSLRDGDAGLSRSQPGPTLAAREIL \ No newline at end of file diff --git a/mite_data/metadata/artifact_metadata.json b/mite_data/metadata/artifact_metadata.json index cad228cd..83ca8726 100644 --- a/mite_data/metadata/artifact_metadata.json +++ b/mite_data/metadata/artifact_metadata.json @@ -1,9 +1,9 @@ { "version": "1.30", - "hash_mite_prot_acc": "fc0cc4607d5a27865fc3b4744d76c4c86b5bdbd250a9c30bda4c32dc1b357548", - "hash_general_summary": "f253648f32b8934d54d6e2c2af4815c421546b212e733387614f430aa782092d", - "summary": "5a230e263cb6773438555dcc2536df5b684e5ad357fa87bbc8865f7827c72b42", - "hash_mibig_summary": "e719547c42d9df4e4800c60d3cdcf211f9af9d925e9c8ebecc426d1f5f5d082f", - "smarts": "99366640461a6393edcf2e65d8da1cdf45a72eb3fd32e1118398c7a3311ce141", - "smiles": "3a893a4ed2812d7b5292f4ea1abd7ca3f288ed50dd8f4e737e43b01813ccdb78" + "hash_mite_prot_acc": "3fdca0a4ca423d0e022cd77b9fdf02869518eb496eec40e6930671e07261c16b", + "hash_general_summary": "78be176d13c6be982f667ae7e1eb107eda457a12757d8e2f49a72f4831c4b9b7", + "summary": "3661997d05f916c0c74a54afc1649f577d84daa1d7921469a17348468fe801e7", + "hash_mibig_summary": "1445d39956a63de0b79c62020af186681c49601eb56c2af7cacc7942b0d729b2", + "smarts": 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523,MITE0000396.reaction6,[#6:1]-[#6:2](-[#6:4]1:[#6:11](-[#8:12]):[#6:10]:[#6:8](-[#8:9]):[#6:7]:[#6:5]:1-[#8:6])=[#8:3]>>[#6:1]-[#6:2](-[#6:4]1:[#6:5](-[#8:6]):[#6:7]:[#6:8](-[#8:9]-[#6]-[#6]=[#6](-[#6])-[#6]-[#6]-[#6]=[#6](-[#6])-[#6]):[#6:10]:[#6:11]:1-[#8:12])=[#8:3] @@ -527,8 +527,8 @@ 525,MITE0000396.reaction7,[#6:1]-[#6:2](=[#8:3])-[#6:4]1:[#6:5](-[#8:6]):[#6:7]:[#6:8](-[#8:9]):[#6:10]:[#6:11]:1-[#8:12]>>[#6:1]-[#6:2](=[#8:3])-[#6:4]1:[#6:11](-[#8:12]):[#6:10]:[#6:8](-[#8:9]):[#6:7](-[#6]-[#6]=[#6](-[#6]-[#6]-[#6]=[#6](-[#6]-[#6]-[#6]=[#6](-[#6])-[#6])-[#6])-[#6]):[#6:5]:1-[#8:6] 526,MITE0000396.reaction7,[#6:1]-[#6:2](=[#8:3])-[#6:4]1:[#6:5](-[#8:6]):[#6:7]:[#6:8](-[#8:9]):[#6:10]:[#6:11]:1-[#8:12]>>[#6:1]-[#6:2](=[#8:3])-[#6:4]1:[#6:11](-[#8:12]):[#6:10]:[#6:8](-[#8:9]):[#6:7](-[#6]-[#6]=[#6](-[#6]-[#6]-[#6]=[#6](-[#6]-[#6]-[#6]=[#6](-[#6])-[#6])-[#6])-[#6]):[#6:5]:1-[#8:6] 528,MITE0000396.reaction8,[#6:1]-[#6:2](-[#6:4]1:[#6:11](-[#8:12]):[#6:10]:[#6:8](-[#8:9]):[#6:7]:[#6:5]:1-[#8:6])=[#8:3]>>[#6:1]-[#6:2](-[#6:4]1:[#6:5](-[#8:6]):[#6:7]:[#6:8](-[#8:9]-[#6]-[#6]=[#6](-[#6])-[#6]-[#6]-[#6]=[#6](-[#6])-[#6]-[#6]-[#6]=[#6](-[#6])-[#6]):[#6:10]:[#6:11]:1-[#8:12])=[#8:3] -527,MITE0000396.reaction8,[#6:1]-[#6:2](-[#6:4]1:[#6:11](-[#8:12]):[#6:10]:[#6:8](-[#8:9]):[#6:7]:[#6:5]:1-[#8:6])=[#8:3]>>[#6:1]-[#6:2](-[#6:4]1:[#6:5](-[#8:6]):[#6:7]:[#6:8](-[#8:9]-[#6]-[#6]=[#6](-[#6])-[#6]-[#6]-[#6]=[#6](-[#6])-[#6]-[#6]-[#6]=[#6](-[#6])-[#6]):[#6:10]:[#6:11]:1-[#8:12])=[#8:3] 529,MITE0000396.reaction8,[#6:1]-[#6:2](-[#6:4]1:[#6:11](-[#8:12]):[#6:10]:[#6:8](-[#8:9]):[#6:7]:[#6:5]:1-[#8:6])=[#8:3]>>[#6:1]-[#6:2](-[#6:4]1:[#6:5](-[#8:6]):[#6:7]:[#6:8](-[#8:9]-[#6]-[#6]=[#6](-[#6])-[#6]-[#6]-[#6]=[#6](-[#6])-[#6]-[#6]-[#6]=[#6](-[#6])-[#6]):[#6:10]:[#6:11]:1-[#8:12])=[#8:3] 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531,MITE0000398.reaction1,[#6:1]1:[#6:5]:[#6:6]:[#6:4]2-[#7:10]-[#6:11](=[#8:20])-[#6:9]3(-[#8:21]-[#6:12]-3-[#6:13]3:[#6:17]:[#6:18]:[#6:16]:[#6:14]:[#6:15]:3)-[#7:8](-[#6:22])-[#6:7](=[#8:19])-[#6:2]:2:[#6:3]:1>>[#6:1]1:[#6:5]:[#6:6]:[#6:4]2-[#7:10]-[#6:11](=[#8:20])-[#6:9]3(-[#8:21]-[#6:12]-3-[#6:13]3:[#6:17]:[#6:18](-[#8]):[#6:16]:[#6:14]:[#6:15]:3)-[#7:8](-[#6:22])-[#6:7](=[#8:19])-[#6:2]:2:[#6:3]:1 532,MITE0000399.reaction1,[#6:1]-[#6:2]-[#6:3]1(-[#6:30]2-[#6:34](-[#6:35])-[#6:33]-[#6:32](-[#6:36]3-[#6:45](-[#6:46])-[#6:44]-[#6:42](-[#6:43])-[#6:38](-[#6:40]-[#8:41])(-[#8:39])-[#8:37]-3)-[#8:31]-2)-[#8:7]-[#6:6](-[#6:8]2(-[#8:29]-[#6:12]3(-[#8:19]-[#6:18](-[#6:20](-[#6:22](-[#6:24](-[#6:26](=[#8:28])-[*])-[#6:25])-[#8:23])-[#6:21])-[#6:16](-[#6:17])-[#6:14](-[#8:15])-[#6:13]-3)-[#6:11]-[#6:10]-2)-[#6:9])-[#6:5]-[#6:4]-1>>[#6:1]-[#6:2]-[#6:3]1(-[#6:30]2-[#6:34](-[#6:35])-[#6:33]-[#6:32](-[#6:36]3-[#6:45](-[#6:46])-[#6:44]-[#6:42](-[#6:43])-[#6:38](-[#6:40]-[#8:41])(-[#8:39])-[#8:37]-3)-[#8:31]-2)-[#8:7]-[#6:6](-[#6:8]2(-[#8:29]-[#6:12]3(-[#8:19]-[#6:18](-[#6:20](-[#6:22](-[#6:24](-[#6:26](=[#8:28])-[*])-[#6:25])-[#8:23]-[#6])-[#6:21])-[#6:16](-[#6:17])-[#6:14](-[#8:15])-[#6:13]-3)-[#6:11]-[#6:10]-2)-[#6:9])-[#6:5]-[#6:4]-1 @@ -615,3 +615,4 @@ 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614,MITE0000461.reaction2,[#6:1]-[#6:2]\[#6@:3]1-[#8:16]-[#6:14](=[#8:15])-[#6@:13](/[#6:17])-[#6@@:12](\[#8:18]\[#6@@:19]2-[#8:24]-[#6@:23](\[#6:25])-[#6:22]-[#6@:21](\[#7:26](-[#6:28])-[#6:27])-[#6@:20]-2/[#8:29])-[#6@@:11](\[#6:30])-[#6:10]-[#6@@:9](\[#6:31])-[#6:7](=[#8:8])-[#6:6]=[#6:5]-[#6@:4]-1/[#6:32]>>[#6:1]-[#6:2]\[#6@:3]1-[#8:16]-[#6:14](=[#8:15])-[#6@:13](/[#6:17])-[#6@@:12](\[#8:18]\[#6@@:19]2-[#8:24]-[#6@:23](\[#6:25])-[#6:22]-[#6@:21](\[#7:26](-[#6:27])-[#6:28])-[#6@:20]-2/[#8:29])-[#6@@:11](\[#6:30])-[#6:10]-[#6@@:9](\[#6:31])-[#6:7](=[#8:8])-[#6:6]=[#6:5]-[#6@@:4]-1(-[#8])/[#6:32] 615,MITE0000462.reaction1,[#6:1](-[#6:2]-[#6:3](=[#8:4])-[#7:5]\[#6@@:6](-[#6:7]-[#16])-[#6:9](=[#8:10])-[#8:11])-[#6@@:12](-[#6:13](=[#8:14])-[#8:15])/[#7:16].[#6:17]1:[#7:21]:[#6:20]:[#6:19](-[#6:22]\[#6@@:23](-[#6:24](-[#8:29])=[#8:30])-[#7;+:25](-[#6:26])(-[#6:27])-[#6:28]):[#7:18]:1>>[#6:17]1(:[#7:21]:[#6:20]:[#6:19](-[#6:22]\[#6@@:23](-[#6:24](-[#8:29])=[#8:30])-[#7;+:25](-[#6:27])(-[#6:28])-[#6:26]):[#7:18]:1)-[#16](-[#6:7]\[#6@:6](-[#7:5]-[#6:3](-[#6:2]-[#6:1]-[#6@@:12](-[#6:13](-[#8:15])=[#8:14])\[#7:16])=[#8:4])-[#6:9](-[#8:11])=[#8:10])=[#8] +616,MITE0000463.reaction1,[#6:1]1:[#6:6]2:[#6:9](-[#6:10]-[#6@@:11](\[#7;+:14])-[#6:12](-[#8;-:13])=[#8:15]):[#6:8]:[#7:7]:[#6:5]:2:[#6:4]:[#6:3]:[#6:2]:1>>[#6:1]1:[#6:6]2:[#6:9](-[#6:10]-[#6@@:11](\[#7;+:14])-[#6:12](-[#8;-:13])=[#8:15]):[#6:8]:[#7:7]:[#6:5]:2:[#6:4](-[Cl]):[#6:3]:[#6:2]:1 diff --git a/mite_data/metadata/dump_smiles.csv b/mite_data/metadata/dump_smiles.csv index 332a535a..675f16ff 100644 --- a/mite_data/metadata/dump_smiles.csv +++ b/mite_data/metadata/dump_smiles.csv @@ -615,3 +615,4 @@ 613,MITE0000461.reaction1.example1,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)C=C[C@H]1C,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)C=C[C@]1(C)O 614,MITE0000461.reaction2.example1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)C=C[C@H]1C,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)C=C[C@]1(C)O 615,MITE0000462.reaction1.example1,C[N+](C)(C)[C@@H](Cc1c[nH]cn1)C(=O)O.N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O,C[N+](C)(C)[C@@H](Cc1c[nH]c(S(=O)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)n1)C(=O)O +616,MITE0000463.reaction1.example1,[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],[NH3+][C@H](Cc1c[nH]c2c(Cl)cccc12)C(=O)[O-] diff --git a/mite_data/metadata/metadata_general.json b/mite_data/metadata/metadata_general.json index c2d43596..071cc862 100644 --- a/mite_data/metadata/metadata_general.json +++ b/mite_data/metadata/metadata_general.json @@ -9925,6 +9925,28 @@ "reaction_description":"Iron-dependent sulfoxidation of trimethylhistidine.", "status":"active", "tailoring":"Oxidation" + }, + "MITE0000463":{ + "accession":"MITE0000463", + "class_name":"Gammaproteobacteria", + "cofactors_inorganic":"N/A", + "cofactors_organic":"FAD", + "domain":"Bacteria", + "enzyme_description":"Tryptophan 7-halogenase", + "enzyme_ids":{ + "genpept":"ABW69174.1", + "mibig":"BGC0000924", + "uniprot":"A8W2Z0" + }, + "enzyme_name":"PrnA", + "family":"Pseudomonadaceae", + "kingdom":"Pseudomonadati", + "order":"Pseudomonadales", + "organism":"Pseudomonas chlororaphis", + "phylum":"Pseudomonadota", + "reaction_description":"Chlorination of tryptophan at C7 position to yield 7-chloro-L-tryptophan in pyrrolnitrin biosynthesis", + "status":"active", + "tailoring":"Halogenation" } }, "version_mite_data":"1.30" diff --git a/mite_data/metadata/metadata_mibig.json b/mite_data/metadata/metadata_mibig.json index 2a343332..efe8098e 100644 --- a/mite_data/metadata/metadata_mibig.json +++ b/mite_data/metadata/metadata_mibig.json @@ -2432,6 +2432,22 @@ "mite_accession":"MITE0000452", "mite_url":"https://bioregistry.io/mite:MITE0000452", "status":"active" + }, + { + "enzyme_description":"Tryptophan 7-halogenase", + "enzyme_ids":{ + "genpept":"ABW69174.1", + "mibig":"BGC0000924", + "uniprot":"A8W2Z0" + }, + "enzyme_name":"PrnA", + "enzyme_refs":[ + "doi:10.1126/science.1116510" + ], + "enzyme_tailoring":"Halogenation", + "mite_accession":"MITE0000463", + "mite_url":"https://bioregistry.io/mite:MITE0000463", + "status":"active" } ], "BGC0000932":[ diff --git a/mite_data/metadata/mite_prot_accessions.csv b/mite_data/metadata/mite_prot_accessions.csv index 1aa363d9..31088b22 100644 --- a/mite_data/metadata/mite_prot_accessions.csv +++ b/mite_data/metadata/mite_prot_accessions.csv @@ -447,3 +447,4 @@ MITE0000459,active,AIG62145.1,A0A075TMP8 MITE0000460,active,CAJ20005.1,Q1EMV9 MITE0000461,active,AAC64105.1,O87605 MITE0000462,active,EHI13262.1,G7CFI3 +MITE0000463,active,ABW69174.1,A8W2Z0 diff --git a/mite_data/metadata/summary.csv b/mite_data/metadata/summary.csv index 25c2c2d5..d911016a 100644 --- a/mite_data/metadata/summary.csv +++ b/mite_data/metadata/summary.csv @@ -461,3 +461,4 @@ MITE0000459,active,PatI,Cytochrome P450,Hydroxylation,"Hydroxylation of m-hydrox MITE0000460,active,FlB,Purine nucleoside phosphorylase,Other,"Phosphate-dependent purine nucleoside phosphorylase that catalyzes the reversible phosphorolysis of 5′-fluoro-5′-deoxyadenosine (5′-FDA), yielding adenine and a fluorinated sugar phosphate. This reaction constitutes a key step in microbial organofluorine biosynthesis, channeling fluorinated intermediates toward fluoroacetate and 4-fluorothreonine production. Gene inactivation abolishes downstream fluorometabolite formation, supporting its essential role in pathway flux.",N/A,N/A,Streptantibioticus cattleyicolor,Bacteria,Bacillati,Actinomycetota,Actinomycetes,Kitasatosporales,Streptomycetaceae MITE0000461,active,PikC,Cytochrome P450,Hydroxylation,Hydroxylation of narbomycin to form pikromycin,Heme,Fe,Streptomyces venezuelae,Bacteria,Bacillati,Actinomycetota,Actinomycetes,Kitasatosporales,Streptomycetaceae MITE0000462,active,EgtB,Sulfoxide synthase,Oxidation,Iron-dependent sulfoxidation of trimethylhistidine.,N/A,Fe,Mycolicibacterium thermoresistibile (strain ATCC 19527 / DSM 44167 / CIP 105390 / JCM 6362 / NCTC 10409 / 316),Bacteria,Bacillati,Actinomycetota,Actinomycetes,Mycobacteriales,Mycobacteriaceae +MITE0000463,active,PrnA,Tryptophan 7-halogenase,Halogenation,Chlorination of tryptophan at C7 position to yield 7-chloro-L-tryptophan in pyrrolnitrin biosynthesis,FAD,N/A,Pseudomonas chlororaphis,Bacteria,Pseudomonadati,Pseudomonadota,Gammaproteobacteria,Pseudomonadales,Pseudomonadaceae