Detail Information
P450 Protein:
| P450 Symbol | vrcB |
| Protein Name | Cytochrome P450 monooxygenase vrcB |
| Uniprot ID | A0A1L9WQK2 |
| EC Number | 1.-.-.- |
| Species | Aspergillus aculeatus (strain ATCC 16872) |
| Txid | 690307 |
| 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 | C25H40 + C17H21N4O9P-2 + O2 → C25H36O2 + C17H18N4O9P-3 + H2O + H+ |
| Reaction Type | Oxidation |
| Chemical Bond | CH |
| RheaID | 79691 |
+
+
vrcB
+
+
+
Substrate Information:
| Substrate Name | variecoladiene |
| Substrate Chemical Formula | C25H40 |
| Substrate PubChem CID | 171364920 |
| Substrate Smiles | C[C@H]1CC[C@@H]/2[C@H]1C[C@]3(CC[C@@]4(CC[C@@H]([C@H]4[C@@H]3C/C=C2/C)C(=C)C)C)C |
| Substrate Structure |
| Substrate Name | FMNH2 |
| Substrate Chemical Formula | C17H21N4O9P-2 |
| Substrate PubChem CID | 44229161 |
| Substrate Smiles | CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=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 | variecolin |
| Product Chemical Formula | C25H36O2 |
| Product PubChem CID | 6480205 |
| Product Smiles | C[C@H]1CC(=O)[C@@H]/2[C@H]1C[C@]3(CC[C@@]4(CC[C@@H]([C@H]4[C@@H]3C/C=C2/C=O)C(=C)C)C)C |
| Product Structure |
| Product Name | FMN |
| Product Chemical Formula | C17H18N4O9P-3 |
| Product PubChem CID | 44229199 |
| Product Smiles | CC1=CC2=C(C=C1C)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O |
| Product Structure |
| Product Name | H2O |
| Product Chemical Formula | H2O |
| Product PubChem CID | 962 |
| Product CAS Number | 7732-18-5 |
| Product Smiles | O |
| Product Structure |
| Product Name | H+ |
| Product Chemical Formula | H+ |
| Product PubChem CID | 1038 |
| Product CAS Number | 12408-02-5 |
| Product Smiles | [H+] |
| Product Structure |
References:
| Title: | Genomics-driven derivatization of the bioactive fungal sesterterpenoid variecolin: Creation of an unnatural analogue with improved anticancer properties. |
| PMID: | 38261827 |
| Journal: | Acta Pharmaceutica Sinica B |
| Year: | 2023/8/30 |