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for selecting and plotting protein-ligand binding data |
Compound browser
An alternative Protein-Ligand Binding Database (PLBD) 'compound' table view. It features a full layout and quick access to frequently used functions. The substructure search function employs the RDKit package.
Color visualization of thermodynamic parameters for all carbonic anhydrases
The data is loaded from database tables and the cells are colorized by thermodynamic parameter values. Red color means stronger binding, while blue color means weaker.
Comparison of the methods
In a two-dimensional scatter plot, the data of thermodynamic parameters obtained by different instrumental methods are compared. The user can choose between K d and ΔG, obseved or intrinsic, one of the four commonly employed instrumental methods on the axes, and select the protein groups to display.
Enthalpy - entropy compensation plot
The enthalpy - entropy compensation plot for inhibitors. Different colors represent binding data to various CA isoforms. Most compounds are bound to CAs due to favorable enthalpies and favorable entropy contributions. However, there were few that were bound by enthalpy-opposed and entropy-opposed thermodynamics. The user can choose between TSA and ITC experiments to calculate intrinsic ΔG, the temperature of the experiments, protein groups to see, and filter compounds by name fragment.
For further information, please refer to the hints in the tooltips of the elements or use help pages by hitting the "Help" icon.