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To examine the structural requirements for the function of this unique cofactor, attempts were made to visualize solution structure of the PadA using small-angle X-ray scattering (SAXS) data and compare its shape profile with structural models based on crystal structures of staphylokinase and streptokinase domains.
This agonistic effect was further confirmed in silico using a prediction model based on crystal structures.
Further NMR binding kinetics study and enzymatic assays of the mutants are required to confirm our conclusion based on crystal structures.
Based on crystal structures of the isolated heme-binding domain, it is suggested that the FG loop is involved in intra-molecular signal transduction to the catalytic domain.
Based on crystal structures of class B1 metallo-β-lactamases with a succinic acid and a mercapto-carboxylic acid inhibitor bound to the enzyme, two pharmacophore models were constructed.
Based on crystal structures of GluK1 in complex with related ligands, the compounds were designed to explore possible interactions with non-conserved residues outside the glutamate ligand binding site and challenge the water binding network.
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Based on crystal structure analysis by particle swarm optimization methodology, NaBC is predicted to crystallize in the layered P63/mmc crystal structure as LiBC.
The design was based on crystal structure information and a comparative study of several electrophilic warheads.
In this study, we constructed human topoisomerase II alpha (hTop2α) homology model docked with Amsacrine based on crystal structure of human Top2β in complex with etoposide.
In another example, a homology model of M1 acetylcholine receptor (mAChR) based on crystal structure of bovine rhodopsin, served for VS and led to development of a series of novel 1- N-substituted piperidin-4-yl) benzimidazolones [53].
Recently some of the structural and functional features of this new MsDps2 have been explored in comparison to MsDps1, based on crystal structure analysis and biochemical assays [9].
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com