Contributor submission SspP

mite_data/data/MITE9999999.json

@@ -0,0 +1,65 @@
+{
+    "accession": "MITE9999999",
+    "status": "active",
+    "comment": "Two C-N and one ether cross-link on the core peptide WYWY",
+    "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": "SspP",
+        "description": "Cytochrome P450",
+        "references": [
+            "doi:10.1021/jacs.3c07416"
+        ],
+        "databaseIds": {
+            "uniprot": "UPI0029217F1E",
+            "genpept": "WMW29964.1"
+        },
+        "cofactors": {
+            "organic": [
+                "Heme"
+            ],
+            "inorganic": [
+                "Fe"
+            ]
+        }
+    },
+    "reactions": [
+        {
+            "tailoring": [
+                "Cyclization",
+                "Oxidation"
+            ],
+            "description": "SspP catalyzes dual C\u2013N cross-links alongside an aryl ether linkage within the core WYWY motif",
+            "reactionSMARTS": "[#6:1]-[#6:2]-[#6:3](-[#6:5](-[#6:37](-[#7:39]-[#6:40](-[#6:45](-[#7:47]-[#6:48](-[#6:51](-[#7:53]-[#6:54](-[#6:57](-[#7:59]-[#6:60](-[#6:66](-[#7:68]-[#6:69](-[#6:74](-[#7:76]-[#6:77](-[#6:85](-[#7:87]1-[#6:91](-[#6:92](-[#7:94]-[#6:95](-[#6:97](-[#7:99]-[#6:100](-[#6:108](-[#7:110]-[#6:111](-[#6:117](-[#7:119]-[#6:120](-[#6:131](-[#7:133]-[#6:134](-[#6:143](-[#7:145]-[#6:146](-[#6:157](-[#7:159]-[#6:160](-[#6:169](-[#8:171])=[#8:170])-[#6:161]-[#6:162]2:[#6:168]:[#6:167]:[#6:165](-[#8:166]):[#6:164]:[#6:163]:2)=[#8:158])-[#6:147]-[#6:148]2:[#6:156]3:[#6:151](:[#6:152]:[#6:153]:[#6:154]:[#6:155]:3):[#7:150]:[#6:149]:2)=[#8:144])-[#6:135]-[#6:136]2:[#6:142]:[#6:141]:[#6:139](-[#8:140]):[#6:138]:[#6:137]:2)=[#8:132])-[#6:121]-[#6:122]2:[#6:130]3:[#6:125](:[#6:126]:[#6:127]:[#6:128]:[#6:129]:3):[#7:124]:[#6:123]:2)=[#8:118])-[#6:112]-[#6:113]-[#6:114]-[#6:115]-[#7:116])=[#8:109])-[#6:101]-[#6:102]-[#6:103]-[#7:104]-[#6:105](-[#7:107])=[#7:106])=[#8:98])-[#6:96])=[#8:93])-[#6:90]-[#6:89]-[#6:88]-1)=[#8:86])-[#6:78]-[#6:79]-[#6:80]-[#7:81]-[#6:82](-[#7:84])=[#7:83])=[#8:75])-[#6:70]-[#6:71](=[#8:73])-[#7:72])=[#8:67])-[#6:61]-[#6:62]-[#6:63]-[#6:64]-[#7:65])=[#8:58])-[#6:55]-[#8:56])=[#8:52])-[#6:49]-[#8:50])=[#8:46])-[#6:41]-[#6:42](-[#6:44])-[#6:43])=[#8:38])-[#7:6]-[#6:7](-[#6:9](-[#7:17]-[#6:18](-[#6:20](-[#7:28]-[#6:29](-[#6:31](-[#6:33]-[#6:34]-[#16:35]-[#6:36])-[#7:32])=[#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](-[#6:37](-[#7:39]-[#6:40](-[#6:45](-[#7:47]-[#6:48](-[#6:51](-[#7:53]-[#6:54](-[#6:57](-[#7:59]-[#6:60](-[#6:66](-[#7:68]-[#6:69](-[#6:74](-[#7:76]-[#6:77](-[#6:85](-[#7:87]1-[#6:91](-[#6:92](-[#7:94]-[#6:95](-[#6:97](-[#7:99]-[#6:100](-[#6:108](-[#7:110]-[#6:111](-[#6:117](-[#7:119]2-[#6:123]3-[#7:124]-[#6:125]4:[#6:130](-[#6:122]5-3-[#7:150]3:[#6:151]6:[#6:156](:[#6:148](:[#6:149]:3)-[#6:147]-[#6:146]3-[#6:157](-[#7:159]-[#6:160](-[#6:169](-[#8:171])=[#8:170])-[#6:161]-[#6:162]7:[#6:163]:[#6:164]:[#6:165](-[#8:166]-[#6:141]8:[#6:142]:[#6:136](:[#6:137]:[#6:138]:[#6:139]:8-[#8:140])-[#6:135]-[#6:134](-[#6:143](-[#7:145]-3)=[#8:144])-[#7:133]-[#6:131](=[#8:132])-[#6:120]-2-[#6:121]-5):[#6:167]:[#6:168]:7)=[#8:158]):[#6:155]:[#6:154]:[#6:153]:[#6:152]:6):[#6:129]:[#6:128]:[#6:127]:[#6:126]:4)=[#8:118])-[#6:112]-[#6:113]-[#6:114]-[#6:115]-[#7:116])=[#8:109])-[#6:101]-[#6:102]-[#6:103]-[#7:104]-[#6:105](-[#7:107])=[#7:106])=[#8:98])-[#6:96])=[#8:93])-[#6:90]-[#6:89]-[#6:88]-1)=[#8:86])-[#6:78]-[#6:79]-[#6:80]-[#7:81]-[#6:82](-[#7:84])=[#7:83])=[#8:75])-[#6:70]-[#6:71](=[#8:73])-[#7:72])=[#8:67])-[#6:61]-[#6:62]-[#6:63]-[#6:64]-[#7:65])=[#8:58])-[#6:55]-[#8:56])=[#8:52])-[#6:49]-[#8:50])=[#8:46])-[#6:41]-[#6:42](-[#6:43])-[#6:44])=[#8:38])-[#7:6]-[#6:7](-[#6:9](-[#7:17]-[#6:18](-[#6:20](-[#7:28]-[#6:29](-[#6:31](-[#6:33]-[#6:34]-[#16:35]-[#6:36])-[#7:32])=[#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(N)CCSC)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)O",
+                    "products": [
+                        "CCC(C)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CCSC)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)N1C2CC3(c4ccccc4NC13)n1cc(c3ccccc31)CC1NC(=O)C(Cc3ccc(O)c(c3)Oc3ccc(cc3)CC(C(=O)O)NC1=O)NC2=O"
+                    ],
+                    "isIntermediate": true,
+                    "description": "SspP installs two C\u2013N linkages (Trp1-C to backbone-N; Trp1-C to Trp3-N) and one aryl ether linkage (Tyr2-C to Tyr4-O) on the core motif WYWY of precursor peptide SspA. The cross-linked mature product Spectabin, retains N-terminal Lysine residue which undergoes spontaneous cyclization, incorporating a methylene carbon to bridge its amine group to the indole-N of Trp1. SspA: MRRILSSKNRPARKWYWY"
+                }
+            ],
+            "evidence": {
+                "evidenceCode": [
+                    "Heterologous expression"
+                ],
+                "references": [
+                    "doi:10.1021/jacs.3c07416"
+                ]
+            }
+        }
+    ]
+}