Detail Information
P450 Protein:
| P450 Symbol | AS |
| Protein Name | Alstonine synthase (AsAS) (EC 1.14.19.-) (Cytochrome P450 AS) |
| Uniprot ID | A0A9E7LUJ4 |
| EC Number | 1.14.19.- |
| Species | Alstonia scholaris (Dogbane) (Echites scholaris) |
| Txid | 52822 |
| 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 | C21H24N2O3 + C17H21N4O9P-2 + R + O2 → C21H20N2O3 + C17H18N4O9P-3 + RH2 + H2O + H+ |
| Reaction Type | Oxidation |
| Chemical Bond | |
| RheaID | 58128 |
+
+
+
AS
+
+
+
+
Substrate Information:
| Substrate Name | tetrahydroalstonine |
| Substrate Chemical Formula | C21H24N2O3 |
| Substrate PubChem CID | 72340 |
| Substrate Smiles | CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45 |
| 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 | A |
| Substrate Chemical Formula | R |
| Substrate Smiles | * |
| 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 | alstonine |
| Product Chemical Formula | C21H20N2O3 |
| Product PubChem CID | 441979 |
| Product Smiles | CC1C2CN3C=CC4=C5C=CC=CC5=NC4=C3CC2C(=CO1)C(=O)OC |
| 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 | AH2 |
| Product Chemical Formula | RH2 |
| Product Smiles | *([H])[H] |
| 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: | Deciphering and reprogramming the cyclization regioselectivity in bifurcation of indole alkaloid biosynthesis. |
| PMID: | 36349266 |
| Journal: | Chemical science |
| Year: | 2022/11/2 |