Binding-site residues

Branchini, B. R., et al. (2003). A mutagenesis study of the putative luciferin binding site residues of firefly luciferase. Biochemistry 42 10429-10436. 

The method is more sensitive due to the higher proton multiplicity and is suitable for screening proteins up to 40kDa. The key binding site residues of a protein can be identified by using a known inhibitor to identify cross-peaks in the HSQC spectrum [38]. 

Identification of Binding Site Residues Measuring Rates. 446... 

Modification of a binding site residue will alter agonist and antagonist binding irreversibly. 

Conformational energy of the ligand in the end bound form. Conformational energy of the binding site residues of the protein. Interaction energy between the protein and the ligand. 

Figure 5. An example of intra-family target hopping within kinases. According to SiteSorter, Braf kinase, the primary target for the clinical compound BAY 43-9006, is one of the 10 most similar kinases to c-Kit, which has also been shown to bind BAY 43-9006 with sub-micromolar affinity (60% of the binding site residues are consen/ed and colored blue non-consen/ed positions are colored yellow). This cross-reactivity cannot be predicted based on the sequence similarity of the Braf and c-Kit kinase domains, since approximately one-sixth of the human kinome is more sequence similar to Braf than c-KiL...

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