Surface-based Protein Binding Pocket Similarity

Protein similarity comparisons may be made on a local or global basis and may consider sequence information or differing levels of structural information. We present a local three-dimensional method that compares protein binding site surfaces in full atomic detail. The approach is based on the morphological similarity method which has been widely applied for global … Continued

In Pursuit of Virtual Lead Optimization: Pruning Ensembles of Receptor Structures for Increased Efficiency and Accuracy During Docking

Representing receptors as ensembles of protein conformations during docking is a powerful method to approximate protein flexibility and increase the accuracy of the resulting ranked list of compounds. Unfortunately, docking compounds against a large number of ensemble members can increase computational cost and time investment. In this article, we present an efficient method to evaluate … Continued

A Phospho-sugar Binding Domain Homologous to NagB Enzymes Regulates the Activity of the Central Glycolytic Genes Repressor

CggR belongs to the SorC family of bacterial transcriptional regulators which control the expression of genes and operons involved in carbohydrate catabolism. CggR was first identified in Bacillus subtilis where it represses the gapA operon encoding the five enzymes that catalyze the central part of glycolysis. Here we present a structure/function study demonstrating that the … Continued

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