Understanding allostery in oligomeric enzymes through big data visualization

Crosbi ID737933
Bib IRB ID1279928
Year2023
StatusObjavljeno
Typeprilog sa skupa (u zborniku)
Subtypesažetak izlaganja sa skupa
AuthorsGomaz, Boris ; Štefanić, Zoran
Parent journalThe Twenty-ninth Slovenian-Croatian Crystallographic Meeting : book of abstracts and programme
Pagesstr. 36-36
PublisherFakulteta za kemijo in kemijsko tehnologijo Univerze v Ljubljani
PlaceLjubljana
Titles

en original Understanding allostery in oligomeric enzymes through big data visualization

Abstracts
en original

To understand a protein’s function, it is necessary to visualize its structure, as well as the interactions that occur. There are many programs available to do so, such as Pymol, Chimera, and Coot, but these programs do have their shortcomings. Nevertheless, as scientific tasks become increasingly complex and interdisciplinary, there is a growing need to integrate visualization programs with other programming tools. Visualization tools play a key role in presenting results, especially if the results are data- driven and large. ALOKOMP [1] is a project that focuses on understanding the nature of allostery and allosteric communication. The project is specifically focused on oligomeric enzymes purine nucleoside phosphorylases [2] and has formed a database containing data from static molecular structures obtained from the Protein Data Bank (PDB), as well as dynamic data derived from molecular dynamics (MD) simulations. This database is ideal for discovering connections (pathways) between different enzyme regions, which are fundamental to allostery. To handle the extensive data contained in the database, we rely on programmatic methods and visualizations of the underlying data relationships. An integrated visual environment and relational data stored in the background will show us how we can deal with large amounts of data, but only if this data is suitably transformed and presented.

Keywords

en original Allostery ; oligomeric enzymes ; visualization

Authors
Institutions
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Citations
Gomaz, Boris ; Štefanić, Zoran
Understanding allostery in oligomeric enzymes through big data visualization // The Twenty-ninth Slovenian-Croatian Crystallographic Meeting : book of abstracts and programme. 
Ljubljana: Fakulteta za kemijo in kemijsko tehnologijo Univerze v Ljubljani, 2023. str. 36-36