Sentence examples for binding site and provided from inspiring English sources

A crystal structure of Aurora kinase A in complex with an initial hit revealed a binding mode of the inhibitor within the ATP binding site and provided insight for structure-guided compound optimization.

The binding mode of 14d was also studied by molecular docking and molecular dynamics simulation, which revealed flexibility of 14d in the binding site and provides a basis for further optimization.

However, sequence variation at the dimer dimer interface has profound consequences for the ligand binding site and provides a structural rationalisation for the absence of thyroid hormone binding affinity in bacterial TLPs: the deep, negatively charged thyroxine-binding pocket that characterises vertebrate TTR contrasts with a shallow and elongated, positively charged cleft in S. dublin TLP.

The present results confirm predictions of computational modeling that an aryl substituent can be introduced at the 2-position in structure 3. The substituent is anticipated to project deeper into the binding site and provide opportunities for enhanced activity and selectivity.

The introduction of polar side chains may also stabilize the Ca2+ binding site and provide additional polar interactions between the loop and lid helix α8 that may resist the destabilization due to methanol.

Steffen Grossmann annotated transcription factor binding sites and provided parts of the web interface.

Structural analysis has allowed visualization of metal centers and cofactors, led to identification of key residues involved in catalysis, pinpointed the location (or absence) of halide binding sites, and provided insight into halogenase regioselectivity and specificity.

Here, we present crystal structures, molecular dynamics simulations and substrate binding assays of GltTk to localize the sodium binding sites, and provide insight in the mechanism of coupling between sodium and aspartate binding.

The identified matches are considered putative binding sites and provide the foreground (F) for our analysis.

By associating a P-value with the ratio, we can satisfactorily determine smaller, significant sets of predicted disrupted TF binding sites and provide significance scores of results across a large number of SNPs.

More recently, the 3-D structure of human PNP has been refined to 2.3 Å resolution, which allowed a redefinition of the residues involved in the substrate-binding sites and provided a more reliable model for structure-based design of inhibitors.