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Structural determination of novel ligands in complex with galectin-8N and galectin-3C, and the discovery of new leads through fragment screening

Ahl, Erica LU (2024) KEMR10 20232
Department of Chemistry
Abstract (Swedish)
This thesis aimed to explore the binding pocket of galectin-8N and galectin-3C. Both structure-based drug design and fragment-based drug discovery were utilized in this project, exemplifying the benefits of the different approaches. Structural determination of the proteins in complex with both high affinity ligands, and small fragments was achieved through x-ray crystallography. The structures of complexes of three novel ligands with galectin-8N and of two novel ligands in complex with galectin-3C are here presented, along with structures of three fragments in complex with galectin-8N. Two of the fragments bind to non-conserved amino acids in a hydrophobic pocket of galectin-8N. Furthering the understanding of this pocket is important for... (More)
This thesis aimed to explore the binding pocket of galectin-8N and galectin-3C. Both structure-based drug design and fragment-based drug discovery were utilized in this project, exemplifying the benefits of the different approaches. Structural determination of the proteins in complex with both high affinity ligands, and small fragments was achieved through x-ray crystallography. The structures of complexes of three novel ligands with galectin-8N and of two novel ligands in complex with galectin-3C are here presented, along with structures of three fragments in complex with galectin-8N. Two of the fragments bind to non-conserved amino acids in a hydrophobic pocket of galectin-8N. Furthering the understanding of this pocket is important for the development of high selectivity inhibitors. The third fragment displayed binding interactions mimicking those of carbohydrates in complex with galectin-8N. These interactions are universal for the galectin family and the structure presented in this thesis is the first of a non-carbohydrate bound to galectin-8N in this way. (Less)
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author
Ahl, Erica LU
supervisor
organization
course
KEMR10 20232
year
type
H2 - Master's Degree (Two Years)
subject
keywords
Biochemistry, galectin-8, galectin-3, x-ray crystallography
language
English
id
9149760
date added to LUP
2024-03-20 12:51:56
date last changed
2024-03-20 12:51:56
@misc{9149760,
  abstract     = {{This thesis aimed to explore the binding pocket of galectin-8N and galectin-3C. Both structure-based drug design and fragment-based drug discovery were utilized in this project, exemplifying the benefits of the different approaches. Structural determination of the proteins in complex with both high affinity ligands, and small fragments was achieved through x-ray crystallography. The structures of complexes of three novel ligands with galectin-8N and of two novel ligands in complex with galectin-3C are here presented, along with structures of three fragments in complex with galectin-8N. Two of the fragments bind to non-conserved amino acids in a hydrophobic pocket of galectin-8N. Furthering the understanding of this pocket is important for the development of high selectivity inhibitors. The third fragment displayed binding interactions mimicking those of carbohydrates in complex with galectin-8N. These interactions are universal for the galectin family and the structure presented in this thesis is the first of a non-carbohydrate bound to galectin-8N in this way.}},
  author       = {{Ahl, Erica}},
  language     = {{eng}},
  note         = {{Student Paper}},
  title        = {{Structural determination of novel ligands in complex with galectin-8N and galectin-3C, and the discovery of new leads through fragment screening}},
  year         = {{2024}},
}