Contributor submission ScaP

mite_data/data/MITE9999999.json

@@ -0,0 +1,65 @@
+{
+    "accession": "MITE9999999",
+    "status": "active",
+    "comment": "C\u2013N bond formation between W-W on the core peptide WHIW",
+    "changelog": [
+        {
+            "version": "1",
+            "date": "2026-07-25",
+            "contributors": [
+                "0009-0008-8086-5325"
+            ],
+            "reviewers": [
+                "0009-0008-6482-7206"
+            ],
+            "comment": "New entry. Added missing Tailoring reaction terms and cofactor. Compresseded the reactions descriptions into 1 description to reduce redundancies. "
+        }
+    ],
+    "enzyme": {
+        "name": "ScaP",
+        "description": "Cytochrome P450",
+        "references": [
+            "doi:10.1021/jacs.3c07416"
+        ],
+        "databaseIds": {
+            "uniprot": "UPI001160DEFE"
+        },
+        "cofactors": {
+            "organic": [
+                "Heme",
+                "NADP"
+            ],
+            "inorganic": [
+                "Fe"
+            ]
+        }
+    },
+    "reactions": [
+        {
+            "tailoring": [
+                "Biaryl bond formation",
+                "Cyclization",
+                "Oxidation"
+            ],
+            "description": "ScaP installs a C-N cross-link (Trp1-C to Trp4-N) on the motif WHIW of ScaA precursor peptide. The mature product Canumycin, is trimethylated at the free N-terminus of the Trp1 residue by the N-methyltransferase. ScaA: MRKLLRRVTGRRVNRQAWHIW",
+            "reactionSMARTS": "[#6:1]-[#6:2]-[#6:3](-[#6:5](-[#6:177](-[#7:179]-[#6:180](-[#6:191](-[#8:193])=[#8:192])-[#6:181]-[#6:182]1:[#6:190]2:[#6:185](:[#6:186]:[#6:187]:[#6:188]:[#6:189]:2):[#7:184]:[#6:183]:1)=[#8:178])-[#7:6]-[#6:7](-[#6:9](-[#7:16]-[#6:17](-[#6:19](-[#7:30]-[#6:31](-[#6:33](-[#7:35]-[#6:36](-[#6:38](-[#7:44]-[#6:45](-[#6:47](-[#7:55]-[#6:56](-[#6:58](-[#7:63]-[#6:64](-[#6:66](-[#6:174](-[#6:176])-[#6:175])-[#7:67]-[#6:68](-[#6:70](-[#7:78]-[#6:79](-[#6:81](-[#7:89]-[#6:90](-[#6:92]-[#7:93]-[#6:94](-[#6:96](-[#6:171](-[#8:173])-[#6:172])-[#7:97]-[#6:98](-[#6:100](-[#6:168](-[#6:170])-[#6:169])-[#7:101]-[#6:102](-[#6:104](-[#7:112]-[#6:113](-[#6:115](-[#7:123]-[#6:124](-[#6:126](-[#7:131]-[#6:132](-[#6:134](-[#7:139]-[#6:140](-[#6:142](-[#7:148]-[#6:149](-[#6:151](-[#7:159]-[#6:160](-[#6:162](-[#6:164]-[#6:165]-[#16:166]-[#6:167])-[#7:163])=[#8:161])-[#6:152]-[#6:153]-[#6:154]-[#7:155]-[#6:156](-[#7:158])=[#7:157])=[#8:150])-[#6:143]-[#6:144]-[#6:145]-[#6:146]-[#7:147])=[#8:141])-[#6:135]-[#6:136](-[#6:138])-[#6:137])=[#8:133])-[#6:127]-[#6:128](-[#6:130])-[#6:129])=[#8:125])-[#6:116]-[#6:117]-[#6:118]-[#7:119]-[#6:120](-[#7:122])=[#7:121])=[#8:114])-[#6:105]-[#6:106]-[#6:107]-[#7:108]-[#6:109](-[#7:111])=[#7:110])=[#8:103])=[#8:99])=[#8:95])=[#8:91])-[#6:82]-[#6:83]-[#6:84]-[#7:85]-[#6:86](-[#7:88])=[#7:87])=[#8:80])-[#6:71]-[#6:72]-[#6:73]-[#7:74]-[#6:75](-[#7:77])=[#7:76])=[#8:69])=[#8:65])-[#6:59]-[#6:60](=[#8:62])-[#7:61])=[#8:57])-[#6:48]-[#6:49]-[#6:50]-[#7:51]-[#6:52](-[#7:54])=[#7:53])=[#8:46])-[#6:39]-[#6:40]-[#6:41](=[#8:43])-[#7:42])=[#8:37])-[#6:34])=[#8:32])-[#6:20]-[#6:21]1:[#6:29]2:[#6:24](:[#6:25]:[#6:26]:[#6:27]:[#6:28]:2):[#7:23]:[#6:22]:1)=[#8:18])-[#6:10]-[#6:11]1:[#7:15]:[#6:14]:[#7:13]:[#6:12]:1)=[#8:8])-[#6:4]>>[#6:1]-[#6:2]-[#6:3](-[#6:5]1-[#6:177](-[#7:179]-[#6:180](-[#6:191](-[#8:193])=[#8:192])-[#6:181]-[#6:182]2:[#6:190]3:[#6:185](:[#6:186]:[#6:187]:[#6:188]:[#6:189]:3):[#7:184](-[#6:27]3:[#6:28]:[#6:29]4:[#6:24](:[#6:25]:[#6:26]:3):[#7:23]:[#6:22]:[#6:21]:4-[#6:20]-[#6:19](-[#7:30]-[#6:31](-[#6:33](-[#7:35]-[#6:36](-[#6:38](-[#7:44]-[#6:45](-[#6:47](-[#7:55]-[#6:56](-[#6:58](-[#7:63]-[#6:64](-[#6:66](-[#6:174](-[#6:175])-[#6:176])-[#7:67]-[#6:68](-[#6:70](-[#7:78]-[#6:79](-[#6:81](-[#7:89]-[#6:90](-[#6:92]-[#7:93]-[#6:94](-[#6:96](-[#6:171](-[#8:173])-[#6:172])-[#7:97]-[#6:98](-[#6:100](-[#6:168](-[#6:169])-[#6:170])-[#7:101]-[#6:102](-[#6:104](-[#7:112]-[#6:113](-[#6:115](-[#7:123]-[#6:124](-[#6:126](-[#7:131]-[#6:132](-[#6:134](-[#7:139]-[#6:140](-[#6:142](-[#7:148]-[#6:149](-[#6:151](-[#7:159]-[#6:160](-[#6:162](-[#6:164]-[#6:165]-[#16:166]-[#6:167])-[#7:163])=[#8:161])-[#6:152]-[#6:153]-[#6:154]-[#7:155]-[#6:156](-[#7:158])=[#7:157])=[#8:150])-[#6:143]-[#6:144]-[#6:145]-[#6:146]-[#7:147])=[#8:141])-[#6:135]-[#6:136](-[#6:138])-[#6:137])=[#8:133])-[#6:127]-[#6:128](-[#6:129])-[#6:130])=[#8:125])-[#6:116]-[#6:117]-[#6:118]-[#7:119]-[#6:120](-[#7:122])=[#7:121])=[#8:114])-[#6:105]-[#6:106]-[#6:107]-[#7:108]-[#6:109](-[#7:111])=[#7:110])=[#8:103])=[#8:99])=[#8:95])=[#8:91])-[#6:82]-[#6:83]-[#6:84]-[#7:85]-[#6:86](-[#7:88])=[#7:87])=[#8:80])-[#6:71]-[#6:72]-[#6:73]-[#7:74]-[#6:75](-[#7:77])=[#7:76])=[#8:69])=[#8:65])-[#6:59]-[#6:60](=[#8:62])-[#7:61])=[#8:57])-[#6:48]-[#6:49]-[#6:50]-[#7:51]-[#6:52](-[#7:54])=[#7:53])=[#8:46])-[#6:39]-[#6:40]-[#6:41](=[#8:43])-[#7:42])=[#8:37])-[#6:34])=[#8:32])-[#6:17](=[#8:18])-[#7:16]-[#6:9](-[#6:10]-[#6:11]3:[#7:15]:[#6:14]:[#7:13]:[#6:12]:3)-[#6:7](=[#8:8])-[#7:6]-1):[#6:183]:2)=[#8:178])-[#6:4]",
+            "reactions": [
+                {
+                    "substrate": "CCC(C)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CCSC)C(C)C)C(C)O)C(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O",
+                    "products": [
+                        "CCC(C)C1NC(=O)C(Cc2c[nH]cn2)NC(=O)C(NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CCSC)C(C)C)C(C)O)C(C)C)Cc2c[nH]c3ccc(cc23)-n2cc(c3ccccc32)CC(C(=O)O)NC1=O"
+                    ],
+                    "isIntermediate": true
+                }
+            ],
+            "evidence": {
+                "evidenceCode": [
+                    "Heterologous expression"
+                ],
+                "references": [
+                    "doi:10.1021/jacs.3c07416"
+                ]
+            }
+        }
+    ]
+}