logo3 (131K)

Introduction

The SABIO-Reaction Kinetics database (SABIO-RK) has as objective to provide data about the kinetics of biochemical reactions in different organisms, tissues and determined for or under diverse experimental conditions.The database builds on top of the database developed for the Mycoplasma pneumoniae database (http://sabio.eml.org/mycoplasma/testframe.html) concentrating mainly on the querying of reactions and their kinetic data. The database contains information about biochemical reactions, their compounds, their kinetics, and the pathways in which they participate. All this is related to information on enzymes, and organisms. The database allows the storage of multiple kinetic descriptions for the same reaction, according to factors such as the organism in which they were measured (or for which they were estimated), the environmental conditions under which the experiments were done, or even the experimental methods used.

The reactions included in the database have been mainly obtained from the KEGG (http://www.genome.jp/kegg/) database and from literature. Compounds in the database are classified based on functional groups, this allows the definition and querying of reactions at different levels of detail. For example one can query for a reaction having NTP as a substrate, which will result in querying for all reactions having ATP, UTP, GTP, etc. as a substrate.

TOP

Search for reactions

In order to find a set of reactions the user can specify the characteristics of the reaction(s) searched. These characteristics can comprise: the pathways in which the reaction participates, reactants of the reactions (substrates and products), organisms in which the reaction takes place, the enzyme classifications of the enzymes catalysing the reaction,
tissues and cellular locations in which the reaction can take place, and publications in which kinetic data for the reaction were reported (see figure 1). The user cn also specify the experimental conditions (currently only pH and temperature) under which kinetic data has been reported. The user can also choose to view only those results for which there is kinetic data associated with the reactions found satisfying the search criteria, or leave this option out and view all reactions satisfaying the search criteria, even if there is no kinetic data in the database associated some of these reactions. To specify the search characteristics (apart from the experimental condition) the user must use the selection frames (clicking on the respective select link) and select the elements desired.
 

Search1 (185K)
Figure 1.- Search for reactions by specifying their characteristics
TOP

Interpreting the results' page

The reaction satisfying teh search criteria will be presented in a table showing for each of the them if there is kinetic data available. For each reaction the enzymes reported to catalyse this reaction will also be given with information wether or not there is kinetic data available for the enzyme.  A green square will indicate that there is kinetic data available for all the criteria defined, yellow will be shown in the case of there being kinetic information but not matching all the criteria given, and a red square will indicate that there is no kinetic data available.
results1 (264K)
Figure 2.- Query results

From the list of reactions, the user can view the details of the reaction, by clicking on its respective stochiometric equation, mark the desired reactions in order to include them into an SBML file, or view the kinetic data  associated with  the reaction or with its related enzyme(s) by cklicking on the respective  square.

TOP

Reaction details

The reactions details screen shows apart from the reactants of the reaction, the enzymes that are known (from literature data) to catalyse and in which organism, giving the PubMedID associated with this information. A link to the SwissProt/UnitPro database is also provided by using the enzyme classification number and the organism name.

reactiondets (222K)

Figure 3.- Reaction details

TOP

Kinetic data

By cliking in the results screen the square (green or yellow) associated with a reaction, the system will present all the kinetic data available for the given reaction, presenting first the information matching the criteria defined (organism, tissue/cell type, cellular location and experimental conditions). First a summary view will be presented, which can be expanded completely , showing the details of all the entries, or partially, only expanding selected entries.

kindata1 (185K)
Figure 4.- Summary view of the kinetic data entries

kindatadet (204K)

Figure 5.- Kinetic data entry

TOP

Creating an SBML file

The user can create an SBML output file containing the set of reactions selected (with or without their kinetic data). To include reactions with no kinetic data a reaction can be chosen from the result page and then by pressing the button (send selected reactions to SBML file) send it to the reactions to be included in the SBML file (See Figure 8). Kinetic data for a reaction to be included in the SBML file can be chosen for each of the reactions selected for inclusion in the SBML file (see Figure 7). Alternatively by selecting a kinetic entry (for a reaction or from the perspective on an enzyme) the associated reaction (according to the literature source) will be automatically included in the reactions for the SBML file, together with its associated (selected) kinetic data.

SBMLreactions (67K)
Figure 6.- Reactions for SBML file
SBMLfile (211K)
Figure 7.- SBML file generated (using LibSBML)
The SBML file is generated using the LibSBML library. Given the restrictions of the SBML format, the system includes the kinetic data into the SBML file by making certain unilateral decision such as: if a parameter value is defined as a range, the system takes the midlle valu of this range as the parameter's value in SBML, given that the SBML file does not support the definition of ranges for parameter values. We plan to include annotations to reaction parameters in order to provide some information to the user about the data from which the parameter value originates.

TOP