Sentence examples for binding pose of the from inspiring English sources

These interesting results are also in agreement with docking experiments suggesting a good binding pose of the synthesized compounds into the pocket of the oxidase enzymes, in particular of MAO-B.

The conformational transformation may depend on the functional group and binding pose of the ligand, giving the binding pocket greater flexibility and accordingly allowing for an induced fit of the enzyme-ligand binding site around the newly introduced ligand.

Molecular modeling performed using two different approaches – FLAP and Amber software – shows that in the binding pose of the newly synthesized compounds as compared with the crystallographic pose of linezolid, the 1,2,4-oxadiazole moiety seems to perfectly mimic the function of the morpholinic ring, since the H-bond interaction with U2585 is retained.

In addition, the electrostatic potential binding energy and similarity between the binding sites can be calculated based on the binding pose of the ligand.

The resulting binding pose of the DA substrate in the S1 site is consistent with previous studies [37], [38], [43].

The docking program successfully reproduced the original binding pose of the native ligand with an excellent docking score (−13.5, Supplemental Fig. S4).

The lowest-energy-binding pose of the cleaved compound with STAT3 was almost identical to that exhibited by compound 1, though a less favorable binding score of –27.19 was obtained.

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

In the top-scoring binding pose of Ssa in the SERCA-binding site, the hydrogen bonds to Gly842 and Glu255 were absent, which might explain its weaker inhibition.

Since there is currently no structure of Tamatinib bound to FLT3 in the PDB, superposition of the latter two structures gives a suggestion for the probable binding pose of Tamatinib in the FLT3 binding site.

These algorithms rank compounds by modeling the binding pose of a query molecule in the binding pocket of the target protein, followed by the prediction of binding affinity from molecular interactions.