Detail Information
P450 Protein:
| P450 Symbol | CYP3A4 |
| Protein Name | Cytochrome P450 3A4 |
| Uniprot ID | P08684 |
| EC Number | 1.14.14.1; 1.14.14.55; 1.14.14.56; 1.14.14.73 |
| Gene ID | 1576 |
| Species | Homo sapiens (Human) |
| Txid | 9606 |
| P450 Protein Structure |
Model Confidence (pLDDT)
Very high (>90)
High (90 > 70)
Low (70 > 50)
Very low (<50)
|
| Subcellular Location | Endoplasmic reticulum membrane; Single-pass membrane protein Microsome membrane; Single-pass membrane protein |
| Protein Sequence | GO |
Reaction Scheme:
| Chemical Conversion | C21H28O5 + C17H21N4O9P-2 + O2 → C21H28O6 + FMN + H2O + H+ |
| Reaction Type | Oxidation |
| Chemical Bond | CH2 |
| RheaID | 55832 |
+
+
CYP3A4
+
+
+
Substrate Information:
| Substrate Name | Cortisone |
| Substrate Chemical Formula | C21H28O5 |
| Substrate PubChem CID | 222786 |
| Substrate Smiles | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)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 | 6Beta-Hydroxycortisone |
| Product Chemical Formula | C21H28O6 |
| Product PubChem CID | 53674638 |
| Product Smiles | C[C@]12CCC(=O)C=C1[C@@H](C[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O |
| Product Structure |
| Product Name | FMN |
| 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: | Evaluation of 6β-hydroxycortisol, 6β-hydroxycortisone, and a combination of the two as endogenous probes for inhibition of CYP3A4 in vivo. |
| PMID: | 21490593 |
| Journal: | Clinical pharmacology and therapeutics |
| Year: | 2011/6/1 |