Sentence examples for orientation at the active from inspiring English sources

Docking study was performed to predict the binding affinity, and orientation at the active site of the enzyme.

Autodock 4.2 provides information on the binding orientation of ligands at the active site region.

19 Recently, it was reported that mutation of the Phe273 above CuA into alanine in cgAUS1 (a plant PPO involved in aurone biosynthesis) results in significant loss of diphenolase activity, which strongly supports the proposed importance of this residue for substrate orientation and binding at the active site.

It is likely that mutations at this interface alter the orientation of PR70 and the catalytic subunit, and thus distort precise orientation of the substrate at the active site.

In an effort to investigate the plausible mode of action for antimalarial activity and to predict orientation of the molecules at the active site, docking simulations were performed using Auto Dock Vina program [44].

Molecular docking studies identified the orientation and binding interactions at the active site of Akt1 and DNA.

In addition, molecular modeling and docking of the tested compounds into high affinity histamine binding protein (HBP) and histamine N-methyltranseferase (HNMT) active site in complex with its bound inhibitor (diphenhydramine) was performed in order to predict the affinity and orientation of these compounds at the active sites.

Since the aromatic aldehydes tested in this study are symmetric, the orientation of the substrate at the active site is not as important as in XOR [17].

These weaker (or missing) interactions between protein and substrate in this previously determined structure are consistent with the fact that substrate is observed in an altered orientation in the active site and is only present at half occupancy.

To determine the orientation of the sixth axial ligand at the active site of Cat-NO, the tilt angle, the bend angle, and the tilt and bend angle were calculated with respect to the normal of the heme plane(43).

Pharmacophore is the 3D orientation and spatial arrangement of functional groups that are critical for binding at the active site cavity.