Detail Information
P450 Protein:
| P450 Symbol | CYP76BK1 |
| Protein Name | Labd-13Z-ene-9,15,16-triol synthase, chloroplastic |
| Uniprot ID | A0A2K9RG08 |
| EC Number | 1.14.-.- |
| Species | Vitex agnus-castus (Chaste tree) |
| Txid | 54477 |
| P450 Protein Structure |
Model Confidence (pLDDT)
Very high (>90)
High (90 > 70)
Low (70 > 50)
Very low (<50)
|
| Subcellular Location | Plastid, chloroplast membrane; Single-pass membrane protein |
| Protein Sequence | GO |
Reaction Scheme:
| Chemical Conversion | C20H36O2 + C17H21N4O9P-2 + O2 → C20H36O3 + C17H18N4O9P-3 + H2O + H+ |
| Reaction Type | Oxidation |
| Chemical Bond | O-O |
| RheaID | 62192 |
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CYP76BK1
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+
Substrate Information:
| Substrate Name | Peregrinol |
| Substrate Chemical Formula | C20H36O2 |
| Substrate PubChem CID | 7092583 |
| Substrate Smiles | C[C@@H]1CC[C@@H]2[C@@]([C@]1(CC/C(=C/CO)/C)O)(CCCC2(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 | Labd-13Z-Ene-9,15,16-Triol |
| Product Chemical Formula | C20H36O3 |
| Product PubChem CID | 71607614 |
| Product Smiles | C[C@@H]1CC[C@@H]2[C@@]([C@]1(CC/C(=C/CO)/CO)O)(CCCC2(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: | Biosynthesis of bioactive diterpenoids in the medicinal plant Vitex agnus-castus. |
| PMID: | 29315936 |
| Journal: | The Plant journal : for cell and molecular biology |
| Year: | 2018/3/1 |