Sentence examples for binding modes within the from inspiring English sources
High-resolution crystal structures of MurD in complex with two new inhibitors (compounds 23 and 51) reveal details of their binding modes within the active site and provide valuable information for further structure-based optimization.
During the course of our structure-based drug design efforts, we discovered two distinct binding modes within the COX-2 active site for differently substituted members of this class.
Molecular docking simulations showed these AChEI aurones to adopt favourable binding modes within the active site gorge of the Torpedo californica AChE (TcAChE) including an unusual chlorine π interaction by the chlorine of 6 3 to establish additional bondings to hydrophobic residues of TcAChE.
In this study, the crystal structures of both hCA II (off-target) and an hCA IX-mimic (target) in complex with selected USBs (U-CH3, U-F, and U-NO2), at resolutions of 1.9 Å or better, are presented, and demonstrate differences in the binding modes within the two isoforms.
Correlating with the difference in β8−α8 loop conformation, quinate and shikimate exhibit distinct binding modes within the two protomers.
X-ray crystal structure of the three inhibitors in complex with the dominant human isozyme CA II revealed a particular binding mode within the cavity.
However, it has been reported that the glycosylation of camel lactoferrin influences the protein structure and iron binding mode within the cleft of the C-lobe.
As to compare with Nutlin 3a, NVP-CGM097 and NVP-CFC218 show differences in binding mode within the p53 binding site of HDM2 (Jeay et al., 2014; Valat et al., 2014, manuscript in preparation), which allows better in vitro and in vivo on-target potency, more favorable drug-like properties, and improved in vivo behavior of this compound family (Ferretti et al., 2014; Jeay et al., 2014).
54, 55 Importantly, in considering structural elaboration based on any of these hits, the possibility of multiple binding modes within a compound class could provide the medicinal chemist with alternate pathways to optimized compounds.
Techniques like surface plasmon resonance could possibly show differing values for on- and off-rates for the mutants, but would still not be able to resolve the binding modes within a wild-type population.
It can capture the specificity of the p53 tetramer and distinguish multiple binding modes within a single sample.
