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The same four binding pockets were found for dasatinib as for the above PP1 (Additional file 2: Table S17).
The rest of the binding pockets were found to be irrelevant for PGN interaction with very little positive and negative FlexX score.
Similar(58)
Using a structure activity relationship by nuclear magnetic resonance approach (SAR by NMR), three persistent binding pockets are found on S100B, termed sites 1 3.
Negatively charged ASP 290 and GLU 262 present in the binding pocket were found to be interacting with the compound.
NuoB (PSST) is known to coordinate the terminal FeS cluster N2 [64,65] and is located at the interface between the membrane and soluble domains of the enzyme, where the quinone binding pocket is found.
The highly conserved aspartic acid residue required for stabilization of the adenine-binding pocket is found in the loop between β3 and α3, except for group VI [ 28].
Most of the variants that were predicted to be situated around the DNA-binding site and the [4Fe-4S] clustering pocket were found to be functionally defective variants (Fig. 4C).
The correlation coefficient for ligand anti-tubulin activities and their binding energies at the putative pocket was found to be r = 0.79, a high correlation efficiency that was not replicated in contiguous candidate pockets.
A deep pocket was found in the conserved AdoMet binding domain.
The RKIP ligands identified in this work all bound to the conserved pocket, and no other binding sites were found.
Side chains of residues lining the binding pockets are shown as sticks and are numbered.
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