An incomplete understanding of protein sequence/structure/function relationships causes
many difficulties for prediction methods. The highly complex nature of these relationships is …

In this, the 200th anniversary of Charles Darwin's birth and the 150th anniversary of the
publication of the Origin of Species, it is fitting to revisit the classification of protein structures …

Protein-protein and protein-ligand interactions are ubiquitous in a biological cell. Here, we
report a comprehensive study of the distribution of protein-ligand interaction sites, namely …

Harnessing data from the growing number of protein–ligand complexes in the Protein Data
Bank is an important task in drug discovery. In order to benefit from the abundance of three …

Motivation: Organic enzyme cofactors are involved in many enzyme reactions. Therefore, the
analysis of cofactors is crucial to gain a better understanding of enzyme catalysis. To aid …

We have used a fluorescence-based thermal shift (FTS) assay to identify amino acids that
bind to solute-binding proteins in the bacterial ABC transporter family. The assay was …

PROCOGNATE is a database of protein cognate ligands for the domains in enzyme
structures as described by CATH, SCOP and Pfam, and is available as an interactive …

The ability to assign function to proteins has become a major bottleneck for comprehensively
understanding cellular mechanisms at the molecular level. Here we discuss the extent to …

Tunnels in enzymes with buried active sites are key structural features allowing the entry of
substrates and the release of products, thus contributing to the catalytic efficiency. Targeting …

Nowadays there is growing awareness that the translation of the increasing number of lead
compounds into clinical candidates is still a slow and often inefficient process. In order to …