Sentence examples for binding poses of compounds from inspiring English sources

This observation is in line with the modelled Caf1 binding poses of compounds containing the phenethyl group (Fig. 2c).

It is also important to note that subtle changes in side-chain orientation of active site residues yielded significant changes in the docking results, both in terms of enrichment and also in the observed binding poses of compounds.

The binding pose of compounds with the BIR3 domain was predicted with the GOLD docking program (version 3.1.1).

Additionally, the lowest-energy-binding poses of compounds 1 14 within the STAT3 SH2 domain are presented in Supplementary Table S2.

The second binding pose of compound 4 has a lower score (ChemScore value = 34.6305; Fig. 7C and D).

The predicted binding pose of compound 1 shown in Figure 1 is the highest ranked conformation from the docking simulations.

Inspection of the predicted binding pose of compound 1a shows that the side chain in question interacts with the comparatively hydrophilic region of the binding pocket (Figs. 2b and 3a).

Surprisingly, the lowest-energy-binding poses of compound 1 in the SH2 domain of STAT1 and STAT5 were very different to that with STAT3 (Supplementary Figure S4).

Here we present the binding poses of these two compounds which fulfill our criteria of ligand selection (i.e., (1) steric complementarity between pocket and ligand, (2) presence of cation π interactions, and (3) preferably occurrence of hydrogen bonds).

Docking studies performed with an homology model of α-glucosidase disclosed binding poses for compounds 15a, 15b, 16a, and 16a′ occupying the same region as the NH group of the terminal ring of acarbose and suggest a closer and stronger binding of compound 15a and 15b with the enzyme active site residues.

The reasons for the nonproductive poses of the tetrahedral intermediate formed from N-formimino- l-aspartate are not immediately clear; this compound is not a substrate for Pa5106 and the unproductive binding poses of the substrate and tetrahedral intermediates may explain why this compound is not a substrate for Pa5106.