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| ! style="border: 1px solid black; padding: 5px; background: #ffdead; width: 10px;" | References | | ! style="border: 1px solid black; padding: 5px; background: #ffdead; width: 10px;" | References |
| |- | | |- |
− | | Km || Forward || menthone || 69.9 || µM || From Helen's data, would need to ask for experimental conditions, unpublished. Assume optimal conditions. NEEDS CONFIRMING || Toogood2016
| |
− | |-
| |
− | | Km || Forward || menthone || 73.8 || µM || KM: 69.9 +/- 3.9. From Helen's data, would need to ask for experimental conditions, unpublished. Assume optimal conditions. NEEDS CONFIRMING || Toogood2016
| |
− | |-
| |
− | | Km || Forward || menthone || 66 || µM || KM: 69.9 +/- 3.9. From Helen's data, would need to ask for experimental conditions, unpublished. Assume optimal conditions. NEEDS CONFIRMING || Toogood2016
| |
− | |-
| |
− | | Km || Forward || isomenthone || 86.4 || µM || Km: 86.4 +/- 5.4. From Helen's data, would need to ask for experimental conditions, unpublished. Assume optimal conditions. NEEDS CONFIRMING || Toogood2016
| |
− | |-
| |
− | | Km || Forward || isomenthone || 91.8 || µM || Km: 86.4 +/- 5.4. From Helen's data, would need to ask for experimental conditions, unpublished. Assume optimal conditions. NEEDS CONFIRMING || Toogood2016
| |
− | |-
| |
− | | Km || Forward || isomenthone || 81 || µM || Km: 86.4 +/- 5.4. From Helen's data, would need to ask for experimental conditions, unpublished. Assume optimal conditions. NEEDS CONFIRMING || Toogood2016
| |
− | |-
| |
− | | Km || Forward || menthone || 3 || µM || menthone + nadph -> menthol, Km: 3.0 +/- 0.6, pH 7.0, temp 31°C, from Mentha piperita, expressed in E.coli. || Davis2005 <ref name="Davis2005"></ref>
| |
− | |-
| |
− | | Km || Forward || menthone || 3.6 || µM || menthone + nadph -> menthol, Km: 3.0 +/- 0.6, pH 7.0, temp 31°C, from Mentha piperita, expressed in E.coli. || Davis2005 <ref name="Davis2005"></ref>
| |
− | |-
| |
− | | Km || Forward || menthone || 2.4 || µM || menthone + nadph -> menthol, Km: 3.0 +/- 0.6, pH 7.0, temp 31°C, from Mentha piperita, expressed in E.coli. || Davis2005 <ref name="Davis2005"></ref>
| |
− | |-
| |
− | | Km || Forward || isomenthone || 41 || µM || isomenthone + nadph -> menthol, Km: 41.0 +/- 5, pH 7.0, temp 31°C, from Mentha piperita, expressed in E.coli. || Davis2005 <ref name="Davis2005"></ref>
| |
− | |-
| |
− | | Km || Forward || isomenthone || 46 || µM || isomenthone + nadph -> menthol, Km: 41.0 +/- 5.0, pH 7.0, temp 31°C, from Mentha piperita, expressed in E.coli. || Davis2005 <ref name="Davis2005"></ref>
| |
− | |-
| |
− | | Km || Forward || isomenthone || 35 || µM || isomenthone + nadph -> menthol, Km: 41.0+/- 5.0, pH 7.0, temp 31°C, from Mentha piperita, expressed in E.coli. || Davis2005 <ref name="Davis2005"></ref>
| |
− | |-
| |
− | | Km || Forward || NADPH || 0.12 || µM || isomenthone + nadph -> menthol, Km: 0.12+/-0.04, pH 7.0 temp 31°C, from Mentha piperita, expressed in E.coli. || Davis2005 <ref name="Davis2005"></ref>
| |
− | |-
| |
− | | Km || Forward || NADPH || 0.16 || µM || isomenthone + nadph -> menthol, Km: 0.12+/- 0.04 pH 7.0 temp 31°C, from Mentha piperita, expressed in E.coli. || Davis2005 <ref name="Davis2005"></ref>
| |
− | |-
| |
− | | Km || Forward || NADPH || 0.08 || µM || isomenthone + nadph -> menthol, Km: 0.12+/- 0.04, pH 9.3, temp 31°C, from Mentha piperita, expressed in E.coli. || Davis2005 <ref name="Davis2005"></ref>
| |
− | |-
| |
− | | Km || Forward || menthone || 250 || µM || menthone -> menthol, pH 7.5, 30C, from Mentha piperita, expressed in E. coli || Kjonaas1982 <ref name="Kjonaas1982"></ref>
| |
− | |-
| |
− | | Km || Forward || NADPH || 20 || µM || menthone -> menthol, pH 7.5, 30C, from Mentha piperita, expressed in E. coli || Kjonaas1982 <ref name="Kjonaas1982"></ref>
| |
− | |}
| |
− |
| |
− | ==== Kcat values ====
| |
− | {| class="wikitable"
| |
− | ! style="border: 1px solid black; padding: 5px; background: #ffdead; width: 20px;" | Parameter
| |
− | ! style="border: 1px solid black; padding: 5px; background: #ffdead; width: 100px;" | Directionality
| |
− | ! style="border: 1px solid black; padding: 5px; background: #ffdead; width: 100px;" | Substrate / Product
| |
− | ! style="border: 1px solid black; padding: 5px; background: #ffdead; width: 50px;" | Value
| |
− | ! style="border: 1px solid black; padding: 5px; background: #ffdead; width: 50px;" | unit
| |
− | ! style="border: 1px solid black; padding: 5px; background: #ffdead; width: 150px;" | Method notes
| |
− | ! style="border: 1px solid black; padding: 5px; background: #ffdead; width: 10px;" | References
| |
− | |-
| |
− | | Kcat || Forward || menthone || 2.34 || s<sup>-1</sup> || Kcat: 2.34 +/- 0.05. From Helen's data, would need to ask for experimental conditions, unpublished. Assume optimal conditions. NEEDS CONFIRMING || Toogood2016
| |
− | |-
| |
− | | Kcat || Forward || menthone || 2.29 || s<sup>-1</sup> || Kcat: 2.34 +/- 0.05. From Helen's data, would need to ask for experimental conditions, unpublished. Assume optimal conditions. NEEDS CONFIRMING || Toogood2016
| |
− | |-
| |
− | | Kcat || Forward || menthone || 2.39 || s<sup>-1</sup> || Kcat: 2.34 +/- 0.05. From Helen's data, would need to ask for experimental conditions, unpublished. Assume optimal conditions. NEEDS CONFIRMING || Toogood2016
| |
− | |-
| |
− | | Kcat || Forward || isomenthone || 2.28 || s<sup>-1</sup> || Kcat: 2.28 +/- 0.06. From Helen's data, would need to ask for experimental conditions, unpublished. Assume optimal conditions. NEEDS CONFIRMING || Toogood2016
| |
− | |-
| |
− | | Kcat || Forward || isomenthone || 2.22 || s<sup>-1</sup> || Kcat: 2.28 +/- 0.06. From Helen's data, would need to ask for experimental conditions, unpublished. Assume optimal conditions. NEEDS CONFIRMING || Toogood2016
| |
− | |-
| |
− | | Kcat || Forward || isomenthone || 2.34 || s<sup>-1</sup> || Kcat: 2.28 +/- 0.06. From Helen's data, would need to ask for experimental conditions, unpublished. Assume optimal conditions. NEEDS CONFIRMING || Toogood2016
| |
− | |-
| |
− | | Kcat || Forward || menthone/isomenthone || 0.6 || s<sup>-1</sup> || isomenthone + nadph -> menthol, Kcat: 0.6, pH 7.0, temp 31°C, from Mentha piperita, expressed in E.coli. || Davis2005 <ref name="Davis2005"></ref>
| |
| |} | | |} |
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You can go back to main page of the kinetic model here.
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1 -2 data found ··
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3-4 data found ··
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sufficient data found/estimated ··
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data distribution generated ··
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data sampled
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to do
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DONE!
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What we know
Menthone: neomenthol reductase(s) (MNMR) catalyses the NADPH-dependent convertion of menthone to neomenthol and the conversion of isomenthone to neoisomenthol.
Issues
Strategies
Reaction catalysed
Enzyme and Metabolite Background Information
Long metabolite names are abbreviated in the model for clarity and standard identification purposes.
Metabolite
|
Abbreviation
|
Chemical Formula
|
Molar mass (g/mol)
|
ChEBI
|
ChEMBL
|
PubChem
|
BRENDA
|
PlantCyc
|
menthone:menthol reductase
|
MMR
|
|
34070 Da [1], 35000 Da [2]
|
|
|
|
1.1.1.207
|
|
menthone
|
|
|
|
|
|
|
|
|
isomenthone
|
|
|
|
|
|
|
|
|
NADPH
|
|
C21H30N7O17P3
|
745.42116
|
16474
|
|
|
|
|
NADP+
|
|
C21H29N7O17P3
|
744.41322
|
18009
|
|
|
|
|
Equation Rate
Two MMR reactions are included in the kinetic model with one converting menthone to neomenthol, and one converting isomenthone to neoisomenthol. Both reactions are parameterised using random Bi-Bi reversible Michaelis-Menten equation.
Reaction 1: Conversion of menthone to neomenthol
Reaction 2: Conversion of isomenthone to neoisomenthol
Parameter
|
Description
|
Units
|
VMMR |
Reaction rate for MNMR |
μM/min
|
Kcatforward |
Catalytic constant in the forward direction |
s-1
|
Kmmenthone |
Michaelis-Menten constant for menthone |
μM
|
Kmneomenthol |
Michaelis-Menten constant for neomenthol |
μM
|
Kmisomenthone |
Michaelis-Menten constant for isomenthone |
μM
|
Kmneoisomenthol |
Michaelis-Menten constant for neoisomenthol |
μM
|
KmNADPH |
Michaelis-Menten constant for NADPH |
μM
|
KmNADP |
Michaelis-Menten constant for NADP+ |
μM
|
Keq |
Equilibrium constant |
|
[MMR] |
enzyme concentration |
μM
|
[neomenthol] |
neomenthol concentration |
μM
|
[menthone] |
Menthone concentration |
μM
|
[isomenthone] |
Isomenthone concentration |
μM
|
[neoisomenthol] |
neoisomenthol concentration |
μM
|
[NADPH] |
NADPH concentration |
μM
|
[NADP] |
NADP+ concentration |
μM
|
Strategies for estimating the kinetic parameter values
Estimating parameters for MMR
Standard Gibbs Free energy
The Gibbs free energy for MMR is -1.6264343 kcal.mol-1. This value is estimated from the 'Contribution group' method by Latendresse, M. and is available from MetaCyc (EC 1.1.1.207) [3].
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
|
A table will go here
Published Kinetic Parameter Values
Km Values
Parameter
|
Directionality
|
Substrate / Product
|
Value
|
unit
|
Method notes
|
References
|
Parameter uncertainty
Probability distribution has been generated for each of the parameter in this reaction.
Values and weights of Km for isomenthone
Parameter
|
Direction
|
Substrate
|
Value
|
Unit
|
Weight
|
weight counter
|
Probability distribution
|
Parameter details
|
Km |
Forward |
isomenthone |
35 |
µM |
512 |
512 |
|
Mode: 63.5
|
Km |
Forward |
isomenthone |
41 |
µM |
512 |
1024 |
Value Range: 41 - 91.8 μM
|
Km |
Forward |
isomenthone |
46 |
µM |
512 |
1536 |
CI factor: 1.497
|
Km |
Forward |
isomenthone |
81 |
µM |
512 |
2048 |
μ:4.1902
|
Km |
Forward |
isomenthone |
86.4 |
µM |
512 |
2560 |
σ: 0.19798
|
Km |
Forward |
isomenthone |
91.8 |
µM |
512 |
3072
|
Values and weights of Km for menthone
Parameter
|
Direction
|
Substrate
|
Value
|
Unit
|
Weight
|
weight counter
|
Probability distribution
|
Parameter details
|
Km |
Forward |
menthone |
2.4 |
µM |
512 |
512 |
|
Mode: 34.8
|
Km |
Forward |
menthone |
3 |
µM |
512 |
1024 |
Value Range: 3.7 - 326.84 μM
|
Km |
Forward |
menthone |
3.6 |
µM |
512 |
1536 |
CI factor: 9.39
|
Km |
Forward |
menthone |
66 |
µM |
512 |
2048 |
μ:4.31152
|
Km |
Forward |
menthone |
69.9 |
µM |
512 |
2560 |
σ:0.87287
|
Km |
Forward |
menthone |
73.8 |
µM |
512 |
3072
|
Km |
Forward |
menthone |
250 |
µM |
256 |
3328
|
Values and weights of Km for NADPH
Parameter
|
Direction
|
Substrate
|
Value
|
Unit
|
Weight
|
weight counter
|
Probability distribution
|
Parameter details
|
Km |
Forward |
NADPH |
0.12 |
µM |
512 |
512 |
|
Mode: 0.14
|
Km |
Forward |
NADPH |
0.16 |
µM |
512 |
1024 |
Value Range: 0.0019 - 10.1225 μM
|
Km |
Forward |
NADPH |
0.08 |
µM |
512 |
1536 |
CI factor: 72.304
|
Km |
Forward |
NADPH |
20 |
µM |
256 |
1792 |
μ:-0.0343, σ:1.3898
|
Values and weights of Kcat for Menthone
Parameter
|
Direction
|
Substrate
|
Value
|
Unit
|
Weight
|
weight counter
|
Probability distribution
|
Parameter details
|
Kcat |
Forward |
menthone |
0.6 |
s-1 |
512 |
512 |
|
Mode: 2.35
|
Kcat |
Forward |
menthone |
2.29 |
s-1 |
512 |
1024 |
Value Range: 0.9468 - 5.6602 μM
|
Kcat |
Forward |
menthone |
2.34 |
s-1 |
512 |
1536 |
CI factor: 2.445
|
Kcat |
Forward |
menthone |
2.39 |
s-1 |
512 |
2048 |
μ:1.0108, σ:0.414
|
Values and weights of Kcat for isomenthone
Parameter
|
Direction
|
Substrate
|
Value
|
Unit
|
Weight
|
weight counter
|
Probability distribution
|
Parameter details
|
Kcat |
Forward |
isomenthone |
0.6 |
1/s |
512 |
512 |
|
Mode: 2.25
|
Kcat |
Forward |
isomenthone |
2.22 |
1/s |
512 |
1024 |
Value Range: 0.9395 - 5.3887 μM
|
Kcat |
Forward |
isomenthone |
2.28 |
1/s |
512 |
1536 |
CI factor: 2.395
|
Kcat |
Forward |
isomenthone |
2.34 |
1/s |
512 |
2048 |
μ:0.9754, σ:0.4055
|
Detailed description of kinetic values obtained from literature
A more detailed description of the values listed above can be found here .
Simulations
References