Sentence examples for orientations of compound from inspiring English sources

All three compounds showed similar binding pattern and interacts on the active site of IL-2 protein at the surface through several active- site amino acid residues (Figure 3). Figure 3 The docked orientations of Compound 1 (Orange), 2 (Green) and 3 (Pink) in the ligand binding site of IL-2.

The binding orientations of compound 32 and 46 (Figure 6) revealed that compound 32 maintained its interactions with the active site residues in wild type as well as in mutated protein while compound 46 lost most of its binding interactions in mutated protein as shown in Table 6.

Figure 5b shows the docking orientation of compound q5, which is stabilized by the hydrogen bond interaction between one of the hydroxyphenyl OH of compound q5 forms hydrogen bond with side chain oxygen and backbone HN of Glu357.

The electrochemical investigation of the plasmid DNA (pUC19) interactions with Cl-IPBD 4-chloro-6- 1H-imidazo[4,5-b]phenasine-2-yl benzene-1,3-dioll), a prospective anticancer drug, have revealed the presence of a phase transition between two orientations of the compound in the DNA layer adsorbed on a glassy carbon (GC) electrode.

The appropriate binding conformations and orientations of these compounds interacting with cytochrome bc1 were also revealed by molecular docking.

Next, to identify the most consistently predicted binding orientations of the compounds, RMSD was calculated between the docking poses generated by the Glide SP and eHiTS protocols.

Two inhibitor molecules are bound per FabG tetramer and in several cases one or two orientations of the compounds were modeled at each binding site to fit the experimental electron density maps (Supplementary Figure S8).

Docking of this compound with the BRAF structure in the active conformation (pdb code 2FB8) showed the expected orientation of the compound, similar to SB590885, with the pyridyl ring A interacting with the hinge and the 4- 3-pyrazolyl phenyl ring B occupying the BPII pocket (Fig. 2).

The results on the MUV data sets demonstrate that our method is able to determine the correct orientation of a compound in the binding pocket.

In spite of bearing polar moieties, the orientation of this compound was in such a manner that it could not form hydrogen bond with key polar residues of the active site of CDK8.

Of these important residues in the binding site, Phe95 appears to have a key role in determining the orientation of each compound.