Ligand design by targeting a binding site water
نویسندگان
چکیده
منابع مشابه
Design of a fluorescent ligand targeting the S-adenosylmethionine binding site of the histone methyltransferase MLL1.
The histone methyltransferase MLL1 has been linked to translocation-associated gene fusion in childhood leukemias and is an attractive drug target. High-throughput biochemical analysis of MLL1 methyltransferase activity requires the production of at least a trimeric complex of MLL1, RbBP5 and WDR5 to elicit robust activity. Production of trimeric and higher order MLL1 complexes in the quantitie...
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MOTIVATION Knowledge about the site at which a ligand binds provides an important clue for predicting the function of a protein and is also often a prerequisite for performing docking computations in virtual drug design and screening. We have previously shown that certain ligand-interacting triangles of protein atoms, called protein triangles, tend to occur more frequently at ligand-binding sit...
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ژورنال
عنوان ژورنال: Chemical Science
سال: 2021
ISSN: 2041-6520,2041-6539
DOI: 10.1039/d0sc04938g