Detail Information

P450 Protein:

P450 SymbolCYP102A1
Protein NameP450BM3 variant FL#62
Uniprot ID
SpeciesBacillus megaterium (strain ATCC 14581 / DSM 32 / JCM 2506 / NBRC 15308 / NCIMB 9376 / NCTC 10342 / NRRL B-14308 / VKM B-512)
Txid 1348623
P450 Protein Structure
Model Confidence (pLDDT)
Very high (>90)
High (90 > 70)
Low (70 > 50)
Very low (<50)
Powered by PDBe Molstar & AlphaFold
Subcellular Location
Protein Sequence GO

Reaction Scheme:

Chemical Conversion C15H20O3 → C15H20O4
Reaction Type
Chemical BondC=C
SolventsWater
Conditions12 h, pH 8, 4°C

Parthenolide

CYP102A1

(1R,4R,6S,9S,13S,14S)-1,6-dimethyl-10-methylidene-5,12,15-trioxatetracyclo[12.1.0.04,6.09,13]pentadecan-11-one

Substrate Information:

Substrate Name Parthenolide
Substrate Chemical FormulaC15H20O3
Substrate SmilesC1=C(/C)CC[C@H]2C(C(=O)O[C@@H]2[C@@H]2O[C@]2(C)CC1)=C
Substrate Structure

Product Information:

Product Name (1R,4R,6S,9S,13S,14S)-1,6-dimethyl-10-methylidene-5,12,15-trioxatetracyclo[12.1.0.04,6.09,13]pentadecan-11-one
Product Chemical FormulaC15H20O4
Product Smiles[C@H]12O[C@@]1(C)CC[C@H]1C(C(=O)O[C@@H]1[C@@H]1O[C@]1(C)CC2)=C
Product Structure

References:

Title: Discovery of potent parthenolide-based antileukemic agents enabled by late-stage P450-mediated C-H functionalization.
PMID: 24206617
Journal: ACS Chemical Biology
Year: 2013/11/8

Contact zhy1001@alu.uestc.edu.cn or yangzhang@cdutcm.edu.cn
© Department of Bioinformatics