Detail Information
P450 Protein:
| P450 Symbol | CYP102A1 |
| Protein Name | P450 BM3 9-10A-F87A variant |
| 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: R47C/V78A/F87A/K94I/P142S/T175I/A184V/F205C/S226R/H236Q/E252G/R255S/A290V/L353V |
Reaction Scheme:
| Chemical Conversion | C12H15ClO2 → C12H15ClO3 |
| Reaction Type | Oxidation |
| Chemical Bond | CH |
| Solvents | Acetone, Dimethyl sulfoxide, Water |
| Conditions | 3 h, pH 8.2, rt |
| Transformations | 1. Hydroxylation at an Aliphatic Carbon |
CYP102A1
Substrate Information:
| Substrate Name | Butyl 3-chlorobenzeneacetate |
| Substrate Chemical Formula | C12H15ClO2 |
| Substrate PubChem CID | 11665765 |
| Substrate Smiles | O=C(OCCCC)CC=1C=CC=C(Cl)C1 |
| Substrate Structure |
Product Information:
| Product Name | Butyl(alphaS)-3-chloro-alpha-hydroxybenzeneacetate |
| Product Chemical Formula | C12H15ClO3 |
| Product PubChem CID | 11630111 |
| Product CAS Number | 887628-39-9 |
| Product Smiles | O=C(OCCCC)C(O)C=1C=CC=C(Cl)C1 |
| Product Structure |
References:
| Title: | Enantioselective alpha-hydroxylation of 2-arylacetic acid derivatives and buspirone catalyzed by engineered cytochrome P450 BM-3. |
| PMID: | 16669674 |
| Journal: | Journal of the American Chemical Society (2006) |
| Year: | 2006/4/13 |