Sentence examples for binding pose for the from inspiring English sources

A consideration of the optimal binding pose for the modelled ligands was out of the scope of this work, and further validations regarding conformational refinement of docked or aligned poses using the FMO method are in progress.

63 The proposed binding pose for the modeled complex, where the calmodulin-binding domain of KCNN4 interacts predominantly with C-terminal lobe of the EF-hand domain of the parasite, is thus distinct from the pose observed in heterotetrameric template complex (Fig. 5).

Figure 3 The predicted binding poses for the inhibitors showing the main interactions with the dimer interface residues.

In contrast, many of the top binding poses for the UING5-249 fluoroquinolone docked into this site exhibited a 180° rotation of the C-7 aminomethyl pyrrolidine group such that the primary amine of this moiety could form a hydrogen bond with both ParE-Glu437 (corresponding to E. coli GyrB-466) and the backbone carbonyl of nearby ParE-Arg418.

The docking simulations provided insights into NA recognition patterns, demonstrating that oseltamivir modified at the carboxylic moiety and coupled with anilines had higher affinity and a better binding pose for NA than the derivatives modified at the amine group.

We performed docking calculations with dimeric IL-8 in order to explore if the binding pose found for different GAGs on monomeric IL-8 is also a plausible binding pose for GAGs on the IL-8 dimer.

To understand how E-HA219 binds to ATX, molecular docking experiments were performed that suggested a binding pose for E-HA219 different from that of the original binding pose of HA155 or from the Z-isomer of HA219 for ATX.

As to the receptor, the state of the art docking algorithms predict an incorrect binding pose for about 50-70 % of all ligands when only a single, rigid receptor conformation is considered [ 12].

State of the art docking algorithms predict an incorrect binding pose for about 50 70% of all ligands when only a single fixed receptor conformation is considered.

Therefore, we cannot unambiguously suggest a consensus binding pose for all inhibitors.

In spite of the substantial differences in sulfation patterns of the 14 docked ligands, we observe one common and highly scored binding pose for all GAGs.