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Consequently, in the purpose of only predicting putative interfaces for a given protein, the reported specificities only represent lower limits, which we, however, consider to give fair measure of the performance in the context of predicting a specific complex, as is the case in this work.
Structural information can aid in structure-based detection of distant relatives, active site or ligand-binding site information, putative interfaces for protein-protein interaction, or possible oligomeric states [ 8– 10].
These findings were used to guide a total of 3 μs of well-tempered metadynamics CG simulations to characterize at the atomic level the putative interfaces between interacting protomers of the DOR.
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The solutions develop sharp internal layers in the vicinity of the putative interface, and are nearly constant elsewhere.
Three phosphorylation sites (S74, S100 and S415) are located at the putative interface between Tub4 and the α-/β-tubulin heterodimer.
Of note, Lys29, a residue proposed to be involved in GTase activity [18], [19], [25], lies in the vicinity of this putative interface (Fig. 2A, inset).
In addition, using structure-based mutagenesis, we demonstrate that the putative interface region of TEM8 with PA (consisting of residues 56, 57, and 154 160) is responsible for the PA-binding affinity differences between the two receptors.
Overall, interfaces in the BBP models suggested tetramer formation, since the putative interface regions were hydrophobic.
Through genetic screening, we identified a putative interface on the PAA-1 structural subunit that interacts with a defined region of RSA-1/B″.
In contrast, docking generated relatively few models with the putative interface for eIF2Bδ2, eIF2Bαβ, and eIF2Bαδ, placing the highest-scoring models at least 25 Å interface rmsd away in each case, confirming that these combinations do not form dimers.
Mutation of cationic residues outside the putative interface does not affect the salt dependence of formation of the E S complex, whereas mutation of cationic residues within the interface does.
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