Detail Information

P450 Protein:

P450 SymbolCYP102A1
Protein NameP450 BM3 variant II-C5
Uniprot ID
SpeciesBacillus megaterium
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
RemarksMutations versus WT: V78T/F81I/F87A/P142S/T175I/A180T/A184V/A197V/F205C/S226R/H236Q/E252G/R255S/A290V/L353V

Reaction Scheme:

Chemical Conversion C15H20O3 → C15H20O4
Reaction TypeOxidation
Chemical BondCH2
SolventsDimethyl sulfoxide;Water
Conditionsrt; 14 h, pH 8, 25°C
Transformations1.Epoxidation of Alkenes 2.Hydroxylation at an Aliphatic Carbon

(-)-Parthenolide

CYP102A1

(1S,2S,4R,7E,9S,11S)-9-hydroxy-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-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 (1S,2S,4R,7E,9S,11S)-9-hydroxy-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
Product Chemical FormulaC15H20O4
Product SmilesC1=C(/C)[C@@H](O)C[C@H]2C(C(=O)O[C@@H]2[C@@H]2O[C@]2(C)CC1)=C
Product Structure

References:

Title: Chemoenzymatic synthesis and antileukemic activity of novel C9- and C14-functionalized parthenolide analogs.
PMID: 27396927
Journal: Bioorganic & Medicinal Chemistry
Year: 2016/6/16

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