Compound browser

An alternative Protein-Ligand Binding Database (PLBD) 'compound' table view. It features a complete row range without pagination and quick access to frequently used functions. The substructure search function employs the RDKit package.

Compound affinities for CA isozymes

The data are loaded from specialized database tables, and the cells are colored according to selected thermodynamic parameter values. Red color means stronger binding, while blue color means weaker.

Affinities for carbonic anhydrase isozymes by various techniques

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

In the enthalpy-entropy compensation plot, different colors represent binding data of inhibitors to various CA isoforms. Most compounds are bound to CAs due to favorable enthalpic and entropic contributions. However, a few were bound by enthalpy- and entropy-opposed thermodynamics. The user can choose between TSA and ITC experiments to calculate intrinsic ΔG, the experiment temperature, the protein groups to view, and filter compounds by name fragment.

In the enthalpy-entropy compensation table, the same data is represented in table form. Every point in the plot corresponds to a four-cell block in the table where the background is colored by thermodynamic parameter value.