Detail Information
P450 Protein:
| P450 Symbol | CYP3A4 |
| Protein Name | Cytochrome P450 3A4 |
| Uniprot ID | P08684 |
| EC Number | 1.14.14.1 |
| Gene ID | 1576 |
| Species | Homo sapiens |
| Txid | 9606 |
| 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 | C22H27FN4O2 + O2 → C22H28N4O3 + F- + H2O |
| Reaction Type | Oxidation |
| Chemical Bond | C-F |
+
CYP3A4
+
+
Substrate Information:
| Substrate Name | sunitinib |
| Substrate Chemical Formula | C22H27FN4O2 |
| Substrate PubChem CID | 5329102 |
| Substrate Smiles | CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C2/C3=C(C=CC(=C3)F)NC2=O)C |
| 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 | 5-{[(3Z)-5-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide |
| Product Chemical Formula | C22H28N4O3 |
| Product Smiles | CC1C(C(=O)NCCN(CC)CC)=C(N(C=1/C=C1/C2=C(C=CC(=C2)O)NC/1=O)[H])C |
| Product Structure |
| Product Name | Fluoride Ion |
| Product Chemical Formula | F- |
| Product PubChem CID | 28179 |
| Product CAS Number | 16984-48-8 |
| Product Smiles | [F-] |
| 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: | Insights into Cytochrome P450 Enzyme Catalyzed Defluorination of Aromatic Fluorides. |
| PMID: | 37641517 |
| Journal: | Angew Chem Int Ed Engl |
| Year: | 2023/9/8 |