Development of a Protein-Ligand Interaction Database, ProLINT, and Its Application to QSAR Analysis

Abstract

A variety of ligands interact with proteins in many biological processes such as enzyme catalysis, cell signaling etc. and regulate these processes. Information on protein-ligand interactions are accumulating at a faster pace through different experimental techniques such as X-ray crystallography, NMR, calorimetry, and equilibrium binding studies, and distributed in different sources of biological literature. Also in recent years an increasing number of small molecular ligands are designed and tested as potential inhibitors of enzymes involved in disease processes. With the advent of combinatorial chemistry and high throughput screening, the synthesis and testing of a larger number of ligands has become faster and this has led to a rapid accumulation of data. Knowledge about these ligands and their target proteins will be valuable in understanding the fundamental process of molecular recognition and will aid in the design of novel ligands and potent drugs. To meet this important need we have developed a web-based, public accessible database for Protein-Ligand INTeractions (ProLINT), which includes binding data, sequence and structural information regarding the protein, structural information regarding the ligand, experimental details and literature information. We have used those data for the analysis of relationship between structure and activity (QSAR).