Sentence examples for binding modes as the from inspiring English sources

Vina does not provide a cluster analysis, but its authors have demonstrated superior performance over AD4 in reproducing experimentally observed binding modes as the number of rotatable bonds grows [8].

For the gluconic acid residue there was no consensus among the top-ranked binding modes, as the ligand adopted several poses.

It is possible that there is some specific molecular recognition in the pocket, but disorganisation in the binding modes as the molecule emerges from the Phe pocket, providing hydrophobic interactions with the protein surface.

With HTHi there are two binding modes as well, one with a low dissociation constant in the nanomolar range ( Kd1 = 50 nM) and the other with a high dissociation constant in the micromolar range ( Kd2 = 1.9 µM ), in the case of LTR34fm; and there is only one binding mode in the micromolecular range (Kd = 2.9 µM ) in the case of LTR34f5' (Fig. 4a).

A crystal structure of the most potent compound with thrombin was obtained and revealed an unexpected binding mode as well as the key interactions of the fragment with the protein.

The docking results indicate that pyridinone analogues adopt a butterfly conformation and share the same binding mode as the crystal inhibitors in the pocket geometries of nevirapine, 1051U91, 9-Cl-TIBO, Cl-α-APA, efavirenz, UC-781, and S-1153.

Virtual screening was carried out through docking the designed compounds into the ATP binding site of epidermal growth factor receptor (EGFR) to predict if these compounds have similar binding mode as the EGFR inhibitors.

According to docking studies cis-4a adopts the same binding mode as the cocrystallized ligand ifenprodil-keto 1A and 5 at the interface of the GluN2B and GluN1a subunits.

Molecular modeling of the titin peptide on GH680 failed to demonstrate the same binding mode as the IQ-tag peptide, intimating the importance of the serine and two terminal phenylalanine residues.

Consequently, a potential ligand needs a hydrophobic substructure that occupies this pocket assuming the same binding mode as the query.

Although the crystal structure of WT protease with the P1 P3 ASV macrocyclic analogue revealed a similar binding mode as the WT-ASV complex, several differences were observed.