Contributor submission AxyP

mite_data/data/MITE9999999.json

@@ -0,0 +1,65 @@
+{
+    "accession": "MITE9999999",
+    "status": "active",
+    "comment": "Dual C\u2013N bond formation on the core peptide WNW",
+    "changelog": [
+        {
+            "version": "1",
+            "date": "2026-07-25",
+            "contributors": [
+                "0009-0008-8086-5325"
+            ],
+            "reviewers": [
+                "0009-0008-6482-7206"
+            ],
+            "comment": "New entry. Changed Tailoring reaction terms as biaryl means C-C, not C-N."
+        }
+    ],
+    "enzyme": {
+        "name": "AxyP",
+        "description": "Cytochrome P450",
+        "references": [
+            "doi:10.1021/jacs.3c07416"
+        ],
+        "databaseIds": {
+            "uniprot": "UPI00089BB51F",
+            "genpept": "SDW64743.1"
+        },
+        "cofactors": {
+            "organic": [
+                "Heme"
+            ],
+            "inorganic": [
+                "Fe"
+            ]
+        }
+    },
+    "reactions": [
+        {
+            "tailoring": [
+                "Cyclization",
+                "Oxidation"
+            ],
+            "description": "AxyP catalyzes two C\u2013N bonds within the core motif WNW",
+            "reactionSMARTS": "[#6:1]-[#6:2]-[#6:3](-[#6:5](-[#6:45](-[#7:47]-[#6:48](-[#6:56](-[#7:58]-[#6:59]-[#6:60](-[#7:62]-[#6:63](-[#6:143](-[#8:145])-[#6:144])-[#6:64](-[#7:66]-[#6:67](-[#6:73](-[#7:75]1-[#6:79](-[#6:80](-[#7:82]-[#6:83](-[#6:85](-[#7:87]-[#6:88](-[#6:93](-[#7:95]-[#6:96](-[#6:104](-[#7:106]-[#6:107](-[#6:118](-[#7:120]-[#6:121](-[#6:126](-[#7:128]-[#6:129](-[#6:140](-[#8:142])=[#8:141])-[#6:130]-[#6:131]2:[#6:139]3:[#6:134](:[#6:135]:[#6:136]:[#6:137]:[#6:138]:3):[#7:133]:[#6:132]:2)=[#8:127])-[#6:122]-[#6:123](=[#8:125])-[#7:124])=[#8:119])-[#6:108]-[#6:109]2:[#6:117]3:[#6:112](:[#6:113]:[#6:114]:[#6:115]:[#6:116]:3):[#7:111]:[#6:110]:2)=[#8:105])-[#6:97]-[#6:98]-[#6:99]-[#7:100]-[#6:101](-[#7:103])=[#7:102])=[#8:94])-[#6:89]-[#6:90](-[#6:92])-[#6:91])=[#8:86])-[#6:84])=[#8:81])-[#6:78]-[#6:77]-[#6:76]-1)=[#8:74])-[#6:68]-[#6:69]-[#6:70]-[#6:71]-[#7:72])=[#8:65])=[#8:61])=[#8:57])-[#6:49]-[#6:50]1:[#6:55]:[#6:54]:[#6:53]:[#6:52]:[#6:51]:1)=[#8:46])-[#7:6]-[#6:7](-[#6:9](-[#7:17]-[#6:18](-[#6:20](-[#7:28]-[#6:29](-[#6:31](-[#7:36]-[#6:37](-[#6:39](-[#6:41]-[#6:42]-[#16:43]-[#6:44])-[#7:40])=[#8:38])-[#6:32]-[#6:33](-[#6:35])-[#6:34])=[#8:30])-[#6:21]-[#6:22]-[#6:23]-[#7:24]-[#6:25](-[#7:27])=[#7:26])=[#8:19])-[#6:10]-[#6:11]-[#6:12]-[#7:13]-[#6:14](-[#7:16])=[#7:15])=[#8:8])-[#6:4]>>[#6:1]-[#6:2]-[#6:3](-[#6:5](-[#6:45](-[#7:47]-[#6:48](-[#6:56](-[#7:58]-[#6:59]-[#6:60](-[#7:62]-[#6:63](-[#6:143](-[#8:145])-[#6:144])-[#6:64](-[#7:66]-[#6:67](-[#6:73](-[#7:75]1-[#6:79](-[#6:80](-[#7:82]-[#6:83](-[#6:85](-[#7:87]-[#6:88](-[#6:93](-[#7:95]-[#6:96](-[#6:104](-[#7:106]2-[#6:110]3-[#7:111]-[#6:112]4:[#6:117](-[#6:109]5-3-[#7:133]3:[#6:134]6:[#6:139](:[#6:131](:[#6:132]:3)-[#6:130]-[#6:129](-[#6:140](-[#8:142])=[#8:141])-[#7:128]-[#6:126](=[#8:127])-[#6:121](-[#6:122]-[#6:123](=[#8:125])-[#7:124])-[#7:120]-[#6:118](=[#8:119])-[#6:107]-2-[#6:108]-5):[#6:138]:[#6:137]:[#6:136]:[#6:135]:6):[#6:116]:[#6:115]:[#6:114]:[#6:113]:4)=[#8:105])-[#6:97]-[#6:98]-[#6:99]-[#7:100]-[#6:101](-[#7:103])=[#7:102])=[#8:94])-[#6:89]-[#6:90](-[#6:91])-[#6:92])=[#8:86])-[#6:84])=[#8:81])-[#6:78]-[#6:77]-[#6:76]-1)=[#8:74])-[#6:68]-[#6:69]-[#6:70]-[#6:71]-[#7:72])=[#8:65])=[#8:61])=[#8:57])-[#6:49]-[#6:50]1:[#6:55]:[#6:54]:[#6:53]:[#6:52]:[#6:51]:1)=[#8:46])-[#7:6]-[#6:7](-[#6:9](-[#7:17]-[#6:18](-[#6:20](-[#7:28]-[#6:29](-[#6:31](-[#7:36]-[#6:37](-[#6:39](-[#6:41]-[#6:42]-[#16:43]-[#6:44])-[#7:40])=[#8:38])-[#6:32]-[#6:33](-[#6:35])-[#6:34])=[#8:30])-[#6:21]-[#6:22]-[#6:23]-[#7:24]-[#6:25](-[#7:27])=[#7:26])=[#8:19])-[#6:10]-[#6:11]-[#6:12]-[#7:13]-[#6:14](-[#7:16])=[#7:15])=[#8:8])-[#6:4]",
+            "reactions": [
+                {
+                    "substrate": "CCC(C)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(N)CCSC)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)O",
+                    "products": [
+                        "CCC(C)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(N)CCSC)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)N1C2CC3(c4ccccc4NC13)n1cc(c3ccccc31)CC(C(=O)O)NC(=O)C(CC(N)=O)NC2=O)C(C)O"
+                    ],
+                    "isIntermediate": true,
+                    "description": "AxyP catalyzes two separate C\u2013N bonds, one intramolecular cross-linking (W1 to its own backbone nitrogen) and second between W1-W3 on the core motif of precursor peptide AxyA. The cross-linked mature product is Xylanisin A and B. AxyA: MLRRIFGTKPALRWNW "
+                }
+            ],
+            "evidence": {
+                "evidenceCode": [
+                    "Heterologous expression"
+                ],
+                "references": [
+                    "doi:10.1021/jacs.3c07416"
+                ]
+            }
+        }
+    ]
+}