Structural bioinformatics: Deriving biological insights from protein structures

Abstract

Structural bioinformatics can be described as an approach that will help decipher biological insights from protein structures. As an important component of structural biology, this area promises to provide a high resolution understanding of biology by assisting comprehension and interpretation of a large amount of structural data. Biological function of protein molecules can be inferred from their three-dimensional structures by comparing structures, classifying them and transferring function from a related protein or family. It is well known now that the structure space of protein molecules is more conserved than the sequence space, making it important to seek functional associations at the structural level. An added advantage of structural bioinformatics over simpler sequence-based methods is that the former also provides ultimate insights into the mechanisms by which various biological events take place. A bird's eye-view of the different aspects of structural bioinformatics is given here along with various recent advances in the area including how knowledge obtained from structural bioinformatics can be applied in drug discovery.

An Integrated Pan-Cancer Analysis and Structure-Based Virtual Screening of GPR15

“…We provide evidence that GPR15 acts as an immunomodulator and can be considered as a novel target for immunotherapy for the four cancers. We also predicted the 3D structure of human GPR15 and applied structure-based virtual screening (SBVS) approaches [29][30][31][32][33][34][35][36][37] to discover potential antagonists that bind to the predicted active site. These results help us to understand the role of GPR15 in carcinogenesis and its future prospective for STAD drug development.…”

Introductory Chapter: Current Landscape of Animal and Human Virus Treatments

“…Structural bioinformatics is currently an integral part of the research pipeline in virology studies, as it has provided detailed information about virus' protein and nucleic acid structures [25][26][27]. As such, the annotated information is useful to design drugs and vaccines and gives a push to the development of rational drug design and immunoinformatics as possible solutions for combating viral infections [28][29][30].…”

Structural Annotation of the Mycobacterium tuberculosis Proteome

“…However, the structural data resource is growing rapidly. The need to navigate and comprehend this large resource of both experimental and theoretical structural data has led to the emergence of a discipline called structural bioinformatics (11,32,33), which has truly come of age in the last decade (34). Structural bioinformatics is probably best thought of as an approach that rationalizes and classifies information contained in the three-dimensional structures of molecules, in terms of their functional capabilities, thus ultimately helping in understanding how they function in atomic detail.…”