SBMLfill example: phosphofructokinase reaction

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PFK reaction As an example, we have implemented the phosphofructokinase reaction (KEGG reaction R04779) in the SBML model pfk_reaction.xml. The tab-separated data file pfk_parameter_values.tsv contains a table with all model parameters (arbitrary values)

QuantityQuantityTypeValueUnitCompoundStdReactionCompoundNameEnzymeNameCompoundIDEnzymeIDTemperaturepH
scp_1standard chemical potential-1380kJ/molbeta_D_fructofuranose_6_phosphate_c20fructose 6PCHEBI:160843007
scp_2standard chemical potential-2206kJ/molbeta_D_fructofuranose_1_6_bisphosphate_c20fructose 1,6PCHEBI:280133007
scp_3standard chemical potential-2292kJ/molATP_c20ATPCHEBI:154223007
scp_4standard chemical potential-1496kJ/molADP_c20ADPCHEBI:167613007
kcrg_1geometric mean rate constant0.021/s0.01R04779phosphofructokinase2.7.1.113007
kmc_1_1Michaelis constant0.5mMbeta_D_fructofuranose_6_phosphate_c0.678R04779fructose 6PphosphofructokinaseCHEBI:160842.7.1.113007
kmc_1_2Michaelis constant0.5mMbeta_D_fructofuranose_1_6_bisphosphate_c0.678R04779fructose 1,6PphosphofructokinaseCHEBI:280132.7.1.113007
kmc_1_3Michaelis constant0.5mMATP_c0.678R04779ATPphosphofructokinaseCHEBI:154222.7.1.113007
kmc_1_4Michaelis constant0.2mMADP_c0.678R04779ADPphosphofructokinaseCHEBI:167612.7.1.113007
kic_1_5inhibitory constant1mMATP_c0.678R04779ATPphosphofructokinaseCHEBI:154222.7.1.113007
coe_1concentration of enzyme0.001mMenzyme_R04779_c0.001R04779phosphofructokinase2.7.1.113007
con_1_1concentration1mMbeta_D_fructofuranose_6_phosphate_c0.585fructose 6PCHEBI:160843007
con_1_2concentration1mMbeta_D_fructofuranose_1_6_bisphosphate_c0.585 fructose 1,6PCHEBI:280133007
con_1_3concentration1.5mMATP_c0.585ATPCHEBI:154223007
con_1_4concentration1mMADP_c0.585ADPCHEBI:167613007
ec_1equilibrium constant410.329R04779ATPblaCHEBI:111112.7.1.113007
kcrf_1substrate catalytic rate constant0.021/s1.79R04779phosphofructokinase2.7.1.113007
kcrr_1product catalytic rate constant0.011/s1.787R04779phosphofructokinase2.7.1.11 3007

Table columns SBMLfill recognises columns by their headers. The mandatory columns are "QuantityType", "Value", "Compound", and "Reaction". The columns "Compound" and "Reaction" refer to the reaction ids and species ids used in the SBML file. The columns "Quantity", "Unit","CompoundName", "EnzymeName", "CompoundID:obo.chebi", and "EnzymeID:ec-code" are not used by SBMLfill. They have only been inserted to relate the quantities to the diagram shown above. Unknown columns will be ignored. A table with the minimal required rows would look like this:

QuantityTypeValueCompoundReaction
standard chemical potential-1380beta_D_fructofuranose_6_phosphate_c-
standard chemical potential-2206beta_D_fructofuranose_1_6_bisphosphate_c-
standard chemical potential-2292ATP_c-
standard chemical potential-1496ADP_c-
concentration1beta_D_fructofuranose_6_phosphate_c-
concentration1beta_D_fructofuranose_1_6_bisphosphate_c-
concentration1.5ATP_c-
concentration1ADP_c-
concentration of enzyme0-R04779
substrate catalytic rate constant0.02-R04779
product catalytic rate constant0.01-R04779
geometric mean rate constant0.02-R04779
Michaelis constant0.5beta_D_fructofuranose_6_phosphate_c
Michaelis constant0.5beta_D_fructofuranose_1_6_bisphosphate_cR04779
Michaelis constant0.5ATP_cR04779
Michaelis constant0.2ADP_cR04779
inhibitory constant1ATP_cR04779
inhibition baseline ratio1ATP_cR04779

Model parameters Missing parameters will be replaced by default values of 1. Parameters not matching the model are ignored. If parameters appear several times, only the last value is used. Enzymes are described by concentrations unless enzyme amounts are given in the parameter table.

Example output The resulting model for the default choices (Reversible Power law, Catalytic rate constants, Essential activiation, Non-competetive inhibition) should look like this: pfk_reaction_filled_PM.xml