Difference between revisions of "Double-bond reductase (DBR)"
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Revision as of 13:14, 12 August 2016
You can go back to main page of the kinetic model here.
Contents
Reaction catalysed
Enzyme and Metabolite Background Information
Long metabolite names are abbreviated in the model for clarity and standard identification purposes.
Compound | Abbreviation | Chemical Formula | Molar mass (g/mol) | ChEBI | ChEMBL | PubChem | BRENDA | PlantCyc |
---|---|---|---|---|---|---|---|---|
Double-bond reductase | DBR | 37914 Da | 1.3.1.81 | |||||
pulegone | C10H16O | 136.24 | ||||||
menthone | ||||||||
NADPH | C21H30N7O17P3 | 745.42116 | 16474 | |||||
NADP+ | C21H29N7O17P3 | 744.41322 | 18009 | |||||
isomenthone |
Equation Rate
Two PGR reactions are included in the kinetic model with each converting pulegone to methone and isomenthone respectively. Both reactions are parameterised using random Bi-Bi reversible Michaelis-Menten equation.
Reaction 1: Conversion of pulegone to menthone
- Failed to parse (Cannot store math image on filesystem.): V_\mathrm{PGR} = Kcat_\mathrm{forward} * [PGR] * \cfrac {\left ( \cfrac{[pulegone]}{Km_\mathrm{pulegone}} * \cfrac {[NADPH]}{Km_\mathrm{NADPH}} \right ) * \left ( 1 - \cfrac {[menthone]*[NADP]}{[pulegone]*[NADPH]*K_\mathrm{eq}} \right )} { \left (1 + \cfrac {[NADPH]}{Km_\mathrm{NADPH}} + \cfrac {[NADP]}{Km_\mathrm{NADP}} \right ) + \left ( 1+ \cfrac {[pulegone]}{Km_\mathrm{pulegone}} + \cfrac {[menthone]}{Km_\mathrm{menthone}} \right ) }
Reaction 2: Conversion of pulegone to isomenthone
- Failed to parse (Cannot store math image on filesystem.): V_\mathrm{PGR} = Kcat_\mathrm{forward} * [PGR] * \cfrac {\left ( \cfrac{[pulegone]}{Km_\mathrm{pulegone}} * \cfrac {[NADPH]}{Km_\mathrm{NADPH}} \right ) * \left ( 1 - \cfrac {[isomenthone]*[NADP]}{[pulegone]*[NADPH]*K_\mathrm{eq}} \right )} { \left (1 + \cfrac {[NADPH]}{Km_\mathrm{NADPH}} + \cfrac {[NADP]}{Km_\mathrm{NADP}} \right ) + \left ( 1+ \cfrac {[pulegone]}{Km_\mathrm{pulegone}} + \cfrac {[isomenthone]}{Km_\mathrm{isomenthone}} \right ) }
Parameter | Description | Units |
---|---|---|
VPGR | Reaction rate for Limonene-3-hydroxylase | μM/min |
Kcatforward | Catalytic constant in the forward direction | s-1 |
Kmpulegone | Michaelis-Menten constant for pulegone | μM |
Kmmenthone | Michaelis-Menten constant for menthone | μM |
Kmisomenthone | Michaelis-Menten constant for isomenthone | μM |
KmNADPH | Michaelis-Menten constant for NADPH | μM |
KmNADP | Michaelis-Menten constant for NADP+ | μM |
Keq | Equilibrium constant | |
[PGR] | enzyme concentration | μM |
[pulegone] | Pulegone concentration | μM |
[menthone] | Menthone concentration | μM |
[isomenthone] | Isomenthone concentration | μM |
[NADPH] | NADPH concentration | μM |
[NADP] | NADP+ concentration | μM |
Strategies for estimating the kinetic parameter values
Standard Gibbs Free energy
The Gibbs free energy for PGR is -3.9565125 kcal.mol^-1. This value is estimated from the 'Contribution group' method by Latendresse, M. and is available from MetaCyc (EC 1.3.1.81) [1].
Calculating the Equilibrium Constant
The equilibrium constant can be calculated using the Van't Hoff Isotherm equation:
where;
Keq | Equilibrium constant |
-ΔG° | Gibbs free energy change. For (INSERT ENZYME) it is (INSERT VALUE) kJmol-1 |
R | Gas constant with a value of 8.31 JK-1mol-1 |
T | Temperature which is always expressed in kelvin |
Extracting Information from menthone Production Rates
A table will go here
Published Kinetic Parameter Values
Km Values
Parameter | Directionality | Substrate / Product | Value | unit | Method notes | References |
---|---|---|---|---|---|---|
Km | Forward | pulegone | 2.3 | µM | Gene from peppermint oil gland secretory cell cDNA, expressed in E. coli, optimal pH 5.0, menthone:isomenthone ratio of 55:45 | Ringer2003 |
Km | Forward | pulegone | 2.9 | µM | Gene from peppermint oil gland secretory cell cDNA, expressed in E. coli, optimal pH 5.0, menthone:isomenthone ratio of 55:45, Km 2.3 +/- 0.6 | Ringer2003 |
Km | Forward | NADPH | 6.9 | µM | Gene from peppermint oil gland secretory cell cDNA, expressed in E. coli, optimal pH 5.0, menthone:isomenthone ratio of 55:45 | Ringer2003 |
Detailed description of kinetic values obtained from literature
A more detailed description of the values listed above can be found here .
Simulations
References
- ↑ Latendresse M. (2013). "Computing Gibbs Free Energy of Compounds and Reactions in MetaCyc."