Detail Information
P450 Protein:
| P450 Symbol | ktnC |
| Protein Name | Bicoumarin synthase ktnC |
| Uniprot ID | A2QK67 |
| EC Number | 1.14.-.- |
| Species | Aspergillus niger (strain CBS 513.88 / FGSC A1513) |
| Txid | 425011 |
| P450 Protein Structure |
Model Confidence (pLDDT)
Very high (>90)
High (90 > 70)
Low (70 > 50)
Very low (<50)
|
| Subcellular Location | / |
| Protein Sequence | GO |
Reaction Scheme:
| Chemical Conversion | C11H10O4 + C21H26N7O17P3-4 + O2 → C22H18O8 + C21H25N7O17P3-3 + H2O |
| Reaction Type | Combination |
| Chemical Bond | CH |
| RheaID | 62800 |
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ktnC
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+
Substrate Information:
| Substrate Name | 7-Demethylsiderin |
| Substrate Chemical Formula | C11H10O4 |
| Substrate PubChem CID | 5318268 |
| Substrate Smiles | CC1=CC(=CC2=C1C(=CC(=O)O2)OC)O |
| Substrate Structure |
| Substrate Name | NADPH(4-) |
| Substrate Chemical Formula | C21H26N7O17P3-4 |
| Substrate PubChem CID | 15983949 |
| Substrate Smiles | C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)([O-])[O-])O)O)O |
| Substrate Structure |
| Substrate Name | O2 |
| Substrate Chemical Formula | O2 |
| Substrate PubChem CID | 977 |
| Substrate CAS Number | 7782-44-7 |
| Substrate Smiles | O=O |
| Substrate Structure |
Product Information:
| Product Name | Orlandin |
| Product Chemical Formula | C22H18O8 |
| Product PubChem CID | 5484238 |
| Product Smiles | CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C=C(C4=C3OC(=O)C=C4OC)C)O)O |
| Product Structure |
| Product Name | NADP+ |
| Product Chemical Formula | C21H25N7O17P3-3 |
| Product PubChem CID | 162422398 |
| Product Smiles | C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)([O-])[O-])O)O)C(=O)N |
| Product Structure |
| Product Name | H2O |
| Product Chemical Formula | H2O |
| Product PubChem CID | 962 |
| Product CAS Number | 7732-18-5 |
| Product Smiles | O |
| Product Structure |
References:
| Title: | Cytochrome P450-catalyzed regio- and stereoselective phenol coupling of fungal natural products. |
| PMID: | 26389790 |
| Journal: | Journal of the American Chemical Society |
| Year: | 2015/9/30 |