Sentence examples for binding mode within the from inspiring English sources

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).

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.

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.

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.

Averaged over three cross-docking datasets, in total containing 35 different pharmaceutically relevant receptor-ligand complexes, Fleksy reproduces the observed binding mode within 2.0 Å for 78% of the complexes.

R osettaL igand identified the binding mode within 2 Å rmsd for six of nine protein−ligand complexes in which models had been submitted in the eighth CASP competition.

For 190 protein-ligand complexes, Vina was able to recapitulate the observed binding mode within 2 Å RMSD in 78% of cases, while AD4 succeeded for only 49%.