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An alternative His/Met binding mode was also investigated.
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The same binding mode is also adopted by H3K9me3 peptide starting from an independent docking simulation.
Our structural analysis suggests that this binding mode is also maintained in UNC-45 and relies on helix 13H3 (residues 748-761).
These proposed binding modes are also proved by 1H NMR titration.
The N-terminus of the ligand peptide are thought to insert into the orthosteric binding cavity, although alternative binding modes are also proposed (Beinborn, 2006).
In the case of thiol 2, two binding modes were also observed, with one significantly deshielded.
It is important to note that other interactions with DNA bases showing non-classical binding modes are also physically possible, but less common (Siggers et al., 2005; Wolfe et al., 2000).
This metal-binding mode is also in agreement with the unusual luminescence of the protein.
The ligand-binding modes are also used to discuss their medicinal chemistry potential with respect to undesirable chemical functionalities, whether these functionalities bind directly to the protein or not.
The co-op mode was also praised.
A window mode was also included.
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