OPUS


Discovery of conserved ligand binding residue structural motifs in 17ß-estradiol binding sites : a bioinformatic approach based on three-dimensional binding site analysis

  • The endogen steroid hormone 17b-estradiol is a central player in a wide range of physiologic, behavioral processes and diseases in vertebrates. As a consequence, it is a main target for molecular design and drug discovery efforts in medicine and environmental sciences, which requires in-depth knowledge of protein-ligand binding processes. This work develops a bioinformatic framework based on local and global structure similarity for the characterization of E2-protein interactions in all 35 publicly available three-dimensional structures of estradiol-protein complexes. Subsequently, it uses gained data to identify four geometrically conserved estradiol binding residue motifs, against which the Protein Data Bank is queried. As result of this database query, 15 hits present in seven protein structures are found. Five of these structures do not contain E2 as ligand and had thus not been included in this work’s initial data set. One of these newly detected structures is structurally and functionally dissimilar, as well as evolutionarily distant from all other proteins analyzed in this work. Nevertheless, the ability of this protein to actually bind estradiol must be further analyzed. Finally, geometrically conserved E2-protein interactions are identified and a new research direction using these conserved interaction ensembles for the detection of novel estradiol targets is proposed.

Download full text files

  • TCabrera_MO15w1-M_Masters_Thesis_2017.pdf
    eng

Export metadata

Additional Services

Share in Twitter Search Google Scholar
Metadaten
Author:Tomas Adolfo Cabrera Lancheros
Document Type:Master's Thesis
Language:English
Year of Completion:2017
Granting Institution:Hochschule Mittweida
Release Date:2018/08/24
GND Keyword:Bioinformatik
Institutes:Angewandte Computer‐ und Bio­wissen­schaften
Dewey Decimal Classification:570.285 Bioinformatik
Access Rights:Innerhalb der Hochschule
Licence (German):License LogoEs gilt das UrhG