Detail Information
P450 Protein:
| P450 Symbol | CYP116B3 |
| Protein Name | Cytochrome P450 CYP116B3 6G7 variant |
| Uniprot ID | |
| Species | Rhodococcus ruber |
| Txid | 1830 |
| 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: A86T/T91Y/M108I/A109K |
Reaction Scheme:
| Chemical Conversion | C10H8 + C21H26N7O17P3-4 + O2 + H+ → C10H8O + C21H25N7O17P3-3 + H2O |
| Reaction Type | Oxidation |
| Chemical Bond | CH |
| Solvents | Water |
| Conditions | 2 h, pH 7.4, 25°C |
+
+
+
CYP116B3
+
+
Substrate Information:
| Substrate Name | Naphthalene |
| Substrate Chemical Formula | C10H8 |
| Substrate PubChem CID | 931 |
| Substrate Smiles | C1=CC=C2C=CC=CC2=C1 |
| 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 | Naphthalen-1-ol |
| Product Chemical Formula | C10H8O |
| Product PubChem CID | 7005 |
| Product CAS Number | 90-15-3 |
| Product Smiles | C1=CC=C2C(=C1)C=CC=C2O |
| 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: | Flexibility Regulation of Loops Surrounding the Tunnel Entrance in Cytochrome P450 Enhanced Substrate Access Substantially |
| DOI: | https://doi.org/10.1021/acscatal.2c02258 |
| Journal: | ACS Catalysis |
| Year: | 2022/10/7 |