the direction to establish the equilibrium among conformational isomers. Earlier
reported that binding to Fab antibody and catalysis of substrate is restricted to one
of the conformation and not to others [145]. In recent paper [146], enzyme catalysis
has been prescribed due to conformational dynamics of enzyme active site.
Prediction of poses of ligand with receptor from docking study may differ due to
several reasons. For example, model of enzyme action (lock-and-key/induced fit/
conformational selection) assumed for the study may not be appropriate to capture
the underlying binding mechanism, e.g., assuming lock-and-key for an actual
Fig. 7 Schematic representation of enzyme substrate-binding models. Ligand is shown in black
color and receptor in gray color. Different binding site features/ligand features are described at the
bottom
136
S. K. Panday and I. Ghosh
reported that binding to Fab antibody and catalysis of substrate is restricted to one
of the conformation and not to others [145]. In recent paper [146], enzyme catalysis
has been prescribed due to conformational dynamics of enzyme active site.
Prediction of poses of ligand with receptor from docking study may differ due to
several reasons. For example, model of enzyme action (lock-and-key/induced fit/
conformational selection) assumed for the study may not be appropriate to capture
the underlying binding mechanism, e.g., assuming lock-and-key for an actual
Fig. 7 Schematic representation of enzyme substrate-binding models. Ligand is shown in black
color and receptor in gray color. Different binding site features/ligand features are described at the
bottom
136
S. K. Panday and I. Ghosh