Detail Information

P450 Protein:

P450 SymbolCYP116B3
Protein NameCytochrome P450 monooxygenase
Uniprot ID
SpeciesRhodococcus ruber
Txid 1830
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 C11H10O3 + C21H26N7O17P3-4 + H+ → C9H6O3 + C21H25N7O17P3-3
Reaction TypeOxidation
Chemical BondO-CH3
SolventsWater
Conditions2 h, pH 7.4, 25°C

7-Ethoxycoumarin

+

NADPH(4-)

+

H+

CYP116B3

7-Hydroxycoumarin

+

NADP+

Substrate Information:

Substrate Name 7-Ethoxycoumarin
Substrate Chemical FormulaC11H10O3
Substrate PubChem CID35703
Substrate SmilesC1C=C2C=CC(=O)OC2=CC=1OCC
Substrate Structure
Substrate Name NADPH(4-)
Substrate Chemical FormulaC21H26N7O17P3-4
Substrate PubChem CID15983949
Substrate SmilesC1C=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 H+
Substrate Chemical FormulaH+
Substrate PubChem CID1038
Substrate CAS Number12408-02-5
Substrate Smiles[H+]
Substrate Structure

Product Information:

Product Name 7-Hydroxycoumarin
Product Chemical FormulaC9H6O3
Product PubChem CID5281426
Product CAS Number93-35-6
Product SmilesC1C=C2C=CC(=O)OC2=CC=1O
Product Structure
Product Name NADP+
Product Chemical FormulaC21H25N7O17P3-3
Product PubChem CID162422398
Product SmilesC1=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

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

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