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.

For further help, please refer to the hints in the tooltips.

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, observed 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 bound to CAs both due to favourable enthalpies and favourable entropy contributions. However, there were few that bound with 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.