Detail Information
P450 Protein:
| P450 Symbol | CYP102A1 |
| Protein Name | Cytochrome P450BM-3 variant |
| Uniprot ID | |
| Species | Priestia megaterium |
| Txid | 1348623 |
| P450 Protein Structure |
Model Confidence (pLDDT)
Very high (>90)
High (90 > 70)
Low (70 > 50)
Very low (<50)
|
| Subcellular Location | |
| Protein Sequence | GO |
| Remarks | Mutations versus WT:R47W/S72W/F77Y/V78L/F81I/A82V/F87G/T88S/M177T/M185Q/L188Q/I209T/T260G/A330W |
Reaction Scheme:
| Chemical Conversion | C24H40O3 + C21H26N7O17P3-4 + O2 + H+ → C24H40O4 + C21H25N7O17P3-3 + H2O |
| Reaction Type | Oxidation |
| Chemical Bond | CH |
+
+
+
CYP102A1
+
+
Substrate Information:
| Substrate Name | Lithocholic Acid |
| Substrate Chemical Formula | C24H40O3 |
| Substrate PubChem CID | 9903 |
| Substrate Smiles | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C |
| Substrate Structure |
| Substrate Name | NADPH(4-) |
| Substrate Chemical Formula | C21H26N7O17P3-4 |
| Substrate PubChem CID | 15983949 |
| Substrate Smiles | C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=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 |
| Substrate Name | H+ |
| Substrate Chemical Formula | H+ |
| Substrate PubChem CID | 1038 |
| Substrate CAS Number | 12408-02-5 |
| Substrate Smiles | [H+] |
| Substrate Structure |
Product Information:
| Product Name | Murideoxycholic acid |
| Product Chemical Formula | C24H40O4 |
| Product PubChem CID | 5283821 |
| Product CAS Number | 668-49-5 |
| Product Smiles | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C |
| Product Structure |
| Product Name | NADP+ |
| Product Chemical Formula | C21H25N7O17P3-3 |
| Product PubChem CID | 162422398 |
| Product Smiles | C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)([O-])[O-])O)O)C(=O)N |
| 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: | Engineering Regioselectivity of P450 BM3 Enables the Biosynthesis of Murideoxycholic Acid by 6β-Hydroxylation of Lithocholic Acid. |
| PMID: | 39513359 |
| Journal: | Biotechnol J |
| Year: | 2024/11/8 |