Challenge for Deep Learning: Protein Structure Prediction of Ligand-Induced Conformational Changes at Allosteric and Orthosteric Sites

In the realm of biomedical research, understanding the intricate structure of proteins is crucial, as these structures determine how proteins function within our bodies and interact with potential drugs. Traditionally, methods like X-ray crystallography and cryo-electron microscopy have been used to...

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Bibliographic Details
Main Author:	Gustav Olanders (3711889) (author)
Other Authors:	Giulia Testa (9977423) (author), Alessandro Tibo (4545598) (author), Eva Nittinger (1612588) (author), Christian Tyrchan (636396) (author)
Published:	2024
Subjects:	Biophysics Biochemistry Pharmacology Infectious Diseases Computational Biology Astronomical and Space Sciences not elsewhere classified Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified r .; tsai open new avenues made publicly available holo state could generate conformations close fewer side effects amino acid sequences ., et al methods like x >, 293 ). >, 195 ), >, 1607 ). evaluate deep learning deep learning methods static protein structures protein structure prediction induced conformational changes dynamic conformational changes ray structures comprised proteins displaying orthosteric nature methods </ proteins function within curated data set deep learning dynamic changes data set conformational diversity nature </ ray crystallography orthosteric sites >, eadl2528 >, 583 >, 170 578 x allosteric induced target proteins structures determine science </ cell </ bioinformatics </ 89 </ 6 </ 596 </ 384 </ 20 </ 153 </ support advancements pocket different particularly important often challenging msa depth intricate structure general framework fit conformation findings demonstrate evaluation framework electron microscopy drug discovery designing drugs current limitations computational biology biomedical research active site
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Challenge for Deep Learning: Protein Structure Prediction of Ligand-Induced Conformational Changes at Allosteric and Orthosteric Sites

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