Contributor submission MmsB

mite_data/data/db6e160a-5354-11f1-9dc3-f5fdf8b245c3.json

@@ -0,0 +1,65 @@
+{
+    "accession": "MITE9999999",
+    "status": "pending",
+    "comment": "Biaryl bond formation and hydroxylation",
+    "changelog": [
+        {
+            "version": "1",
+            "date": "2026-05-19",
+            "contributors": [
+                "0009-0008-8086-5325"
+            ],
+            "reviewers": [
+                "BBBBBBBBBBBBBBBBBBBBBBBB"
+            ],
+            "comment": "New entry."
+        }
+    ],
+    "enzyme": {
+        "name": "MmsB",
+        "description": "Cytochrome P450",
+        "references": [
+            "doi:10.1021/acs.orglett.6c01044"
+        ],
+        "databaseIds": {
+            "uniprot": "UPI000F4A9DB8"
+        },
+        "cofactors": {
+            "organic": [
+                "Heme"
+            ],
+            "inorganic": [
+                "Fe"
+            ]
+        }
+    },
+    "reactions": [
+        {
+            "tailoring": [
+                "Biaryl bond formation",
+                "Hydroxylation"
+            ],
+            "description": "Biaryl bond formation between Tyr-C3 and Trp-N1, as well as the hydroxylation at Trp-C5 in the YPWRH motif.",
+            "reactionSMARTS": "[#6:1]-[#6:2]-[#6@:3](/[#6:211])-[#6@:4](-[#7:159]-[#6:160](=[#8:210])-[#6:161]-[#7:162]-[#6:163](=[#8:209])\\[#6@@:164](-[#7:169]-[#6:170](=[#8:208])/[#6@:171](-[#6:203]-[#6:204]-[#6:205]-[#6:206]-[#7:207])-[#7:172]-[#6:173](=[#8:202])\\[#6@@:174](-[#7:178]-[#6:179](=[#8:201])/[#6@:180](-[#6:197]-[#6:198](-[#6:200])-[#6:199])-[#7:181]-[#6:182](=[#8:196])/[#6@@:183](-[#7:187]-[#6:188](=[#8:195])-[#6@@:189](/[#7:194])-[#6:190]-[#6:191]-[#16:192]-[#6:193])-[#6@@:184](/[#6:186])-[#8:185])-[#6:175](-[#6:177])-[#6:176])-[#6@@:165](/[#6:168])-[#6:166]-[#6:167])\\[#6:5](=[#8:158])-[#7:6]-[#6@@:7](\\[#6:157])-[#6:8](=[#8:156])-[#7:9]/[#6@@:10](-[#6:149]-[#6:150]-[#6:151]-[#7:152]-[#6:153](=[#7:155])-[#7:154])-[#6:11](=[#8:148])-[#7:12]/[#6@@:13](-[#6:144]-[#6:145](-[#6:147])-[#6:146])-[#6:14](=[#8:143])-[#7:15]\\[#6@@:16](-[#6:139]-[#6:140](-[#6:142])-[#6:141])-[#6:17](=[#8:138])-[#7:18]/[#6@:19](-[#6:212](-[#7:20]\\[#6@@:21](-[#6:126]-[#6:127](-[#6:129])-[#6:128])-[#6:22](=[#8:125])-[#7:23]/[#6@@:24](-[#6:121]-[#6:122](=[#8:124])-[#8:123])-[#6:25](=[#8:120])-[#7:26]\\[#6@@:27](-[#6:113]-[#6:114]-[#6:115]-[#7:116]-[#6:117](=[#7:119])-[#7:118])-[#6:28](=[#8:112])-[#7:29]/[#6@@:30](-[#6:108]-[#6:109]-[#16:110]-[#6:111])-[#6:31](=[#8:107])-[#7:32]-[#6@@:33](\\[#6:106])-[#6:34](=[#8:105])-[#7:35]-[#6:36]-[#6:37](=[#8:104])-[#7:38]\\[#6@@:39](-[#6:97]-[#6:98]-[#6:99]-[#7:100]-[#6:101](=[#7:103])-[#7:102])-[#6:40](=[#8:96])-[#7:41]\\[#6@@:42](-[#6:88]-[#6:89]1:[#6:95]:[#6:94]:[#6:92](-[#8:93]):[#6:91]:[#6:90]:1)-[#6:43](=[#8:87])-[#7:44]1-[#6@@:48](/[#6:49](=[#8:86])-[#7:50]/[#6@:51](-[#6:76]-[#6:77]2:[#6:80]3:[#6:85]:[#6:84]:[#6:83]:[#6:82]:[#6:81]:3:[#7:79]:[#6:78]:2)-[#6:52](=[#8:75])-[#7:53]\\[#6@:54](-[#6:68]-[#6:69]-[#6:70]-[#7:71]-[#6:72](=[#7:74])-[#7:73])-[#6:55](=[#8:67])-[#7:56]\\[#6@:57](-[#6:61]-[#6:62]2:[#6:66]:[#7:65]:[#6:64]:[#7:63]:2)-[#6:58](=[#8:60])-[#8:59])-[#6:47]-[#6:46]-[#6:45]-1)=[#8:130])-[#6:131]-[#6:132]-[#6:133]-[#7:134]-[#6:135](=[#7:137])-[#7:136]>>[#6:1]-[#6:2]-[#6@:3](/[#6:211])-[#6@:4](-[#7:159]-[#6:160](=[#8:210])-[#6:161]-[#7:162]-[#6:163](=[#8:209])\\[#6@@:164](-[#7:169]-[#6:170](=[#8:208])/[#6@:171](-[#6:203]-[#6:204]-[#6:205]-[#6:206]-[#7:207])-[#7:172]-[#6:173](=[#8:202])\\[#6@@:174](-[#7:178]-[#6:179](=[#8:201])/[#6@:180](-[#6:197]-[#6:198](-[#6:200])-[#6:199])-[#7:181]-[#6:182](=[#8:196])/[#6@@:183](-[#7:187]-[#6:188](=[#8:195])-[#6@@:189](/[#7:194])-[#6:190]-[#6:191]-[#16:192]-[#6:193])-[#6@@:184](/[#6:186])-[#8:185])-[#6:175](-[#6:177])-[#6:176])-[#6@@:165](/[#6:168])-[#6:166]-[#6:167])\\[#6:5](=[#8:158])-[#7:6]-[#6@@:7](\\[#6:157])-[#6:8](=[#8:156])-[#7:9]/[#6@@:10](-[#6:149]-[#6:150]-[#6:151]-[#7:152]-[#6:153](=[#7:155])-[#7:154])-[#6:11](=[#8:148])-[#7:12]/[#6@@:13](-[#6:144]-[#6:145](-[#6:147])-[#6:146])-[#6:14](=[#8:143])-[#7:15]\\[#6@@:16](-[#6:139]-[#6:140](-[#6:142])-[#6:141])-[#6:17](=[#8:138])-[#7:18]/[#6@@:19](-[#6:131]-[#6:132]-[#6:133]-[#7:134]-[#6:135](=[#7:137])-[#7:136])-[#6:212](=[#8:130])-[#7:20]\\[#6@@:21](-[#6:126]-[#6:127](-[#6:128])-[#6:129])-[#6:22](=[#8:125])-[#7:23]/[#6@@:24](-[#6:121]-[#6:122](=[#8:124])-[#8:123])-[#6:25](=[#8:120])-[#7:26]\\[#6@@:27](-[#6:113]-[#6:114]-[#6:115]-[#7:116]-[#6:117](=[#7:119])-[#7:118])-[#6:28](=[#8:112])-[#7:29]/[#6@@:30](-[#6:108]-[#6:109]-[#16:110]-[#6:111])-[#6:31](=[#8:107])-[#7:32]-[#6@@:33](\\[#6:106])-[#6:34](=[#8:105])-[#7:35]-[#6:36]-[#6:37](=[#8:104])-[#7:38]\\[#6@@:39](-[#6:97]-[#6:98]-[#6:99]-[#7:100]-[#6:101](=[#7:103])-[#7:102])-[#6:40](=[#8:96])-[#7:41]/[#6@:42]1-[#6:88]-[#6:89]2-[#6:95]-[#6:94]-[#6:92](-[#8:93])-[#6:91](-[#7:79]3:[#6:81]4:[#6:82]:[#6:83]:[#6:84](:[#6:85]:[#6:80]:4:[#6:77](:[#6:78]:3)-[#6:76]-[#6@:51](/[#6:52](=[#8:75])-[#7:53]/[#6@:54](-[#6:68]-[#6:69]-[#6:70]-[#7:71]-[#6:72](=[#7:74])-[#7:73])-[#6:55](=[#8:67])-[#7:56]/[#6@:57](-[#6:61]-[#6:62]3:[#6:66]:[#7:65]:[#6:64]:[#7:63]:3)-[#6:58](=[#8:60])-[#8:59])-[#7:50]-[#6:49](=[#8:86])-[#6@@:48]3-[#7:44](-[#6:45]-[#6:46]-[#6:47]/3)-[#6:43]-1=[#8:87])-[#8])-[#6:90]-2",
+            "reactions": [
+                {
+                    "substrate": "CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O",
+                    "products": [
+                        "CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CC2CCC(O)C(C2)n2cc(c3cc(O)ccc32)C[C@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)O)NC(=O)[C@H]2CCCN2C1=O"
+                    ],
+                    "isIntermediate": true,
+                    "description": "MmsA precursor peptide sequence MTLVKIGIARLLRLDRMAGRYPWRH"
+                }
+            ],
+            "evidence": {
+                "evidenceCode": [
+                    "Heterologous expression",
+                    "In vitro assay"
+                ],
+                "references": [
+                    "doi:10.1021/acs.orglett.6c01044"
+                ]
+            }
+        }
+    ]
+}