Detail Information
P450 Protein:
| P450 Symbol | CYP102A1 |
| Protein Name | P450BM3 I263G |
| Uniprot ID | |
| Species | Priestia megaterium (strain ATCC 14581 / DSM 32 / CCUG 1817 / JCM 2506 / NBRC 15308 / NCIMB 9376 / NCTC 10342 / NRRL B-14308 / VKM B-512 / Ford 19) |
| 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:I263G |
Reaction Scheme:
| Chemical Conversion | C8H7N + C21H26N7O17P3-4 + O2 + H+ → C8H7NO + C21H25N7O17P3-3 + H2O |
| Reaction Type | Oxidation |
| Chemical Bond | CH |
+
+
+
CYP102A1
+
+
Substrate Information:
| Substrate Name | Indole |
| Substrate Chemical Formula | C8H7N |
| Substrate PubChem CID | 789 |
| Substrate Smiles | C=1C=CC=2NC=CC2C1 |
| 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 | Indoxyl |
| Product Chemical Formula | C8H7NO |
| Product PubChem CID | 50591 |
| Product CAS Number | 480-93-3 |
| Product Smiles | OC1=CNC=2C=CC=CC12 |
| 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: | Indigo Formation as a Predictor of Substrate Promiscuity in Cytochrome P450 BM3 Libraries |
| DOI: | https://doi.org/10.26434/chemrxiv-2024-5tjrz |
| Journal: | ChemRxiv |
| Year: | 2024/7/2 |