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 | C31H39N3O5S → C31H39N3O6S |
| Reaction Type | Oxidation |
| Chemical Bond | |
| Solvents | Methanol, Water |
| Conditions | 2 min, pH 7.4, 37°C |
| Transformations | 1. Hydroxylation at an Aliphatic Carbon |
CYP3A4
Substrate Information:
| Substrate Name | N-[3-[1-[5,6-Dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl]-2,2-dimethylpropyl]phenyl]-1-methyl-1H-imidazole-4-sulfonamide |
| Substrate Chemical Formula | C31H39N3O5S |
| Substrate PubChem CID | 54688899 |
| Substrate Smiles | O=C1OC(CC(O)=C1C(C=2C=CC=C(C2)NS(=O)(=O)C=3N=CN(C3)C)C(C)(C)C)(CCC=4C=CC=CC4)CCC |
| Substrate Structure |
Product Information:
| Product Name | N-[3-[(1S)-1-[(6R)-5,6-Dihydro-4-hydroxy-6-(2-hydroxy-2-phenylethyl)-2-oxo-6-propyl-2H-pyran-3-yl]-2,2-dimethylpropyl]phenyl]-1-methyl-1H-imidazole-4-sulfonamide |
| Product Chemical Formula | C31H39N3O6S |
| Product CAS Number | 252348-49-5 |
| Product Smiles | O=C1OC(CC(O)=C1C(C=2C=CC=C(C2)NS(=O)(=O)C=3N=CN(C3)C)C(C)(C)C)(CCC)CC(O)C=4C=CC=CC4 |
| Product Structure |
References:
| Title: | Stereoselective hydroxylation of nonpeptidic HIV protease inhibitors by CYP2D6. |
| PMID: | 10506434 |
| Journal: | Chirality (1999) |
| Year: | 1999/9/30 |