Contributor submission SmiP

mite_data/data/MITE9999999.json

@@ -0,0 +1,65 @@
+{
+    "accession": "MITE9999999",
+    "status": "active",
+    "comment": "Biaryl C\u2013N cross-link between Trp-Trp",
+    "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": "SmiP",
+        "description": "Cytochrome P450",
+        "references": [
+            "doi:10.1021/jacs.3c07416"
+        ],
+        "databaseIds": {
+            "uniprot": "UPI00159265F0",
+            "genpept": "QKW47141.1"
+        },
+        "cofactors": {
+            "organic": [
+                "Heme"
+            ],
+            "inorganic": [
+                "Fe"
+            ]
+        }
+    },
+    "reactions": [
+        {
+            "tailoring": [
+                "Cyclization",
+                "Oxidation"
+            ],
+            "description": "SmiP catalyzes C\u2013N cross-link between two indole rings of tryptophan on the core motif WYW",
+            "reactionSMARTS": "[#6:1]-[#6:2]-[#6:3](-[#6:5](-[#6:15](-[#7:17]-[#6:18](-[#6:26](-[#7:28]-[#6:29](-[#6:31](-[#7:33]-[#6:34](-[#6:176](-[#6:178]-[#6:179])-[#6:177])-[#6:35](-[#7:37]-[#6:38](-[#6:46](-[#7:48]-[#6:49](-[#6:57](-[#7:59]-[#6:60](-[#6:173](-[#6:175])-[#6:174])-[#6:61](-[#7:63]-[#6:64](-[#6:69](-[#7:71]-[#6:72](-[#6:75](-[#7:77]-[#6:78](-[#6:80](-[#7:82]-[#6:83](-[#6:85](-[#7:87]1-[#6:91](-[#6:92](-[#7:94]-[#6:95](-[#6:100](-[#7:102]2-[#6:106](-[#6:107](-[#7:109]-[#6:110](-[#6:169](-[#6:171]-[#6:172])-[#6:170])-[#6:111](-[#7:113]-[#6:114](-[#6:125](-[#7:127]-[#6:128](-[#6:137](-[#7:139]-[#6:140](-[#6:151](-[#7:153]-[#6:154](-[#6:160](-[#7:162]-[#6:163](-[#6:166](-[#8:168])=[#8:167])-[#6:164]-[#8:165])=[#8:161])-[#6:155]-[#6:156]-[#6:157]-[#6:158]-[#7:159])=[#8:152])-[#6:141]-[#6:142]3:[#6:150]4:[#6:145](:[#6:146]:[#6:147]:[#6:148]:[#6:149]:4):[#7:144]:[#6:143]:3)=[#8:138])-[#6:129]-[#6:130]3:[#6:136]:[#6:135]:[#6:133](-[#8:134]):[#6:132]:[#6:131]:3)=[#8:126])-[#6:115]-[#6:116]3:[#6:124]4:[#6:119](:[#6:120]:[#6:121]:[#6:122]:[#6:123]:4):[#7:118]:[#6:117]:3)=[#8:112])=[#8:108])-[#6:105]-[#6:104]-[#6:103]-2)=[#8:101])-[#6:96]-[#6:97](-[#8:99])=[#8:98])=[#8:93])-[#6:90]-[#6:89]-[#6:88]-1)=[#8:86])-[#6:84])=[#8:81])-[#6:79])=[#8:76])-[#6:73]-[#8:74])=[#8:70])-[#6:65]-[#6:66](-[#6:68])-[#6:67])=[#8:62])=[#8:58])-[#6:50]-[#6:51]-[#6:52]-[#7:53]-[#6:54](-[#7:56])=[#7:55])=[#8:47])-[#6:39]-[#6:40]-[#6:41]-[#7:42]-[#6:43](-[#7:45])=[#7:44])=[#8:36])=[#8:32])-[#6:30])=[#8:27])-[#6:19]-[#6:20]-[#6:21]-[#7:22]-[#6:23](-[#7:25])=[#7:24])=[#8:16])-[#7:6]-[#6:7](-[#6:9](-[#6:11]-[#6:12]-[#16:13]-[#6:14])-[#7:10])=[#8:8])-[#6:4]>>[#6:1]-[#6:2]-[#6:3](-[#6:5](-[#6:15](-[#7:17]-[#6:18](-[#6:26](-[#7:28]-[#6:29](-[#6:31](-[#7:33]-[#6:34](-[#6:176](-[#6:178]-[#6:179])-[#6:177])-[#6:35](-[#7:37]-[#6:38](-[#6:46](-[#7:48]-[#6:49](-[#6:57](-[#7:59]-[#6:60](-[#6:173](-[#6:175])-[#6:174])-[#6:61](-[#7:63]-[#6:64](-[#6:69](-[#7:71]-[#6:72](-[#6:75](-[#7:77]-[#6:78](-[#6:80](-[#7:82]-[#6:83](-[#6:85](-[#7:87]1-[#6:91](-[#6:92](-[#7:94]-[#6:95](-[#6:100](-[#7:102]2-[#6:106](-[#6:107](-[#7:109]-[#6:110](-[#6:169](-[#6:171]-[#6:172])-[#6:170])-[#6:111](-[#7:113]-[#6:114]3-[#6:125](-[#7:127]-[#6:128](-[#6:137](-[#7:139]-[#6:140](-[#6:151](-[#7:153]-[#6:154](-[#6:160](-[#7:162]-[#6:163](-[#6:166](-[#8:168])=[#8:167])-[#6:164]-[#8:165])=[#8:161])-[#6:155]-[#6:156]-[#6:157]-[#6:158]-[#7:159])=[#8:152])-[#6:141]-[#6:142]4:[#6:150]5:[#6:145](:[#6:146]:[#6:147]:[#6:148]:[#6:149]:5):[#7:144](-[#6:122]5:[#6:123]:[#6:124]6:[#6:119](:[#6:120]:[#6:121]:5):[#7:118]:[#6:117]:[#6:116]:6-[#6:115]-3):[#6:143]:4)=[#8:138])-[#6:129]-[#6:130]3:[#6:136]:[#6:135]:[#6:133](-[#8:134]):[#6:132]:[#6:131]:3)=[#8:126])=[#8:112])=[#8:108])-[#6:105]-[#6:104]-[#6:103]-2)=[#8:101])-[#6:96]-[#6:97](-[#8:99])=[#8:98])=[#8:93])-[#6:90]-[#6:89]-[#6:88]-1)=[#8:86])-[#6:84])=[#8:81])-[#6:79])=[#8:76])-[#6:73]-[#8:74])=[#8:70])-[#6:65]-[#6:66](-[#6:68])-[#6:67])=[#8:62])=[#8:58])-[#6:50]-[#6:51]-[#6:52]-[#7:53]-[#6:54](-[#7:56])=[#7:55])=[#8:47])-[#6:39]-[#6:40]-[#6:41]-[#7:42]-[#6:43](-[#7:45])=[#7:44])=[#8:36])=[#8:32])-[#6:30])=[#8:27])-[#6:19]-[#6:20]-[#6:21]-[#7:22]-[#6:23](-[#7:25])=[#7:24])=[#8:16])-[#7:6]-[#6:7](-[#6:9](-[#6:11]-[#6:12]-[#16:13]-[#6:14])-[#7:10])=[#8:8])-[#6:4]",
+            "reactions": [
+                {
+                    "substrate": "CCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O)C(C)CC)C(C)C)C(C)CC",
+                    "products": [
+                        "CCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(C(=O)NC1Cc2c[nH]c3ccc(cc23)-n2cc(c3ccccc32)CC(C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O)NC(=O)C(Cc2ccc(O)cc2)NC1=O)C(C)CC)C(C)C)C(C)CC"
+                    ],
+                    "isIntermediate": true,
+                    "description": "SmiP catalyzes C\u2013N cyclic bond formation between W-W of SmiA precursor peptide before the release of mature crosslinked product Microflactin A-C. SmiA: MIRAIRRVLSAAPDPIWYWKS"
+                }
+            ],
+            "evidence": {
+                "evidenceCode": [
+                    "Heterologous expression"
+                ],
+                "references": [
+                    "doi:10.1021/jacs.3c07416"
+                ]
+            }
+        }
+    ]
+}