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Applying structure-based ligand design to low-resolution GPCR structures
- Dr. Antonella Di Pizio -
- MLeibniz-Institute for Food Systems Biology at TUM -
- Freising, Germany -
Abstract
G-protein coupled receptors (GPCRs) are seven transmembrane proteins involved in signal transduction across the cell membrane. Due to their physiological and pathological relevance, their expression in the plasma membrane, which facilitates molecular interactions in the extracellular milieu, and their defined binding sites, they are highly druggable targets. Currently, 35% of all drugs in the market target GPCRs, yet rational drug design is hampered by the lack of experimental structural information for most of them. The structures of 101 out of the ~800 GPCRs in the human genome have been solved to date (https://gpcrdb.org/) and homology modeling is still a required step for most GPCR structure-based studies. In this talk, I will introduce the case of GPCRs with low sequence identity with available experimental structures and present computational protocols developed in our group to overcome the limitations of using these structures for rational ligand design.
About Dr. Antonella Di Pizio
Antonella Di Pizio leads the Molecular Modeling group at the Leibniz Institute for Food Systems Biology at the Technical University of Munich (Germany). She obtained a Ph.D. Degree in Drug Sciences at the University of Chieti (Italy), her Ph.D. work focused on the rational design of inhibitors for zinc-containing enzymes using computational chemistry and crystallography approaches. After the Ph.D., she was a research fellow at the University of Marburg in the group of Gerhard Klebe, and then, in 2014, she joined the group of Masha Niv at The Hebrew University of Jerusalem (Israel). Since 2014 she works on G protein-coupled receptors (GPCRs), with a special focus on smell and taste GPCRs. In 2019, she received the Platinum edition of the Manfred Rothe Excellence Award in Flavor Research sponsored by Nestlé to recognize the excellence and creativity of scientists in aroma and taste research.
Author list and affiliations
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Alessandro Nicoli,
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Verena Weber,
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Antonella Di Pizio
Dr. Antonella Di Pizio on the web
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