Ligand (biochemistry) - Wikipedia
In biochemistry and pharmacology, a ligand is a substance that forms a complex with a biomolecule to serve a biological purpose. The etymology stems from Latin ligare, which means 'to bind'. In protein-ligand binding, the ligand is usually a molecule which produces a signal by binding to a site on a target protein.
Insights into Protein–Ligand Interactions: Mechanisms, Models, …
Protein–ligand binding kinetics describes the process underlying the association between the protein and ligand, particularly focusing on the rate at which these two partners bind to each other. In a simple instance, when a protein molecule P and a ligand molecule L with mutual affinity are mixed in a solution, the time-dependent association ...
Modeling enzyme-ligand binding in drug discovery | Journal of ...
2015年10月6日 · Ever increasing numbers of 3D holo enzyme structures deposited in large protein databases enable that the information of known enzyme-ligand interactions be used in predicting and evaluating novel complexes—a key step in drug discovery.
Editorial: Interactions Between Small Molecule Ligands and Target Enzymes
2021年3月4日 · Recent advances in molecular docking and dynamic algorithms have provided more reliable and accurate illustrations of the enzyme-ligand complex, leading to the development of new regulatory ligands for target enzymes or protein engineering for better interactions.
Structural basis for ligand binding to an enzyme by a ... - PNAS
2017年5月30日 · A 1.9-Å X-ray structure of the arrested enzyme in complex with a transition state analog shows that catalytic sidechains are properly aligned for catalysis. We discovered that the structural sampling of the substrate free enzyme corresponds to the complete amplitude that is associated with formation of the closed and catalytically active state.
Modeling enzyme-ligand binding in drug discovery - PMC
2015年10月6日 · Ever increasing numbers of 3D holo enzyme structures deposited in large protein databases enable that the information of known enzyme-ligand interactions be used in predicting and evaluating novel complexes—a key step in drug discovery.
MODELLING ENZYME - LIGAND INTERACTIONS - ScienceDirect
2001年1月1日 · Instead of attempting to assemble a possible ligand structure inside a receptor’s active site, the modeller might decide to initiate the enzyme-ligand study by searching for new ligands among the diversity of known compounds that are readily synthesised or …
Structural basis for ligand binding to an enzyme by a …
2017年6月6日 · A 1.9-Å X-ray structure of the arrested enzyme in complex with a transition state analog shows that catalytic sidechains are properly aligned for catalysis. We discovered that the structural sampling of the substrate free enzyme corresponds to the complete amplitude that is associated with formation of the closed and catalytically active state.
Fast approximative methods for study of ligand transport and …
2022年11月1日 · Investigating ligand access pathways in enzymes is an essential component of biocatalysis, molecular enzymology, protein engineering, and drug design. The use of approximative methods for the simulation of ligand binding and unbinding allows users from a broad scientific community to study the mechanisms of these processes in molecular detail.
Electrostatic steering and ionic tethering in enzyme–ligand
1998年5月26日 · To bind at an enzyme’s active site, a ligand must diffuse or be transported to the enzyme’s surface, and, if the binding site is buried, the ligand must diffuse through the protein to reach it. Although the driving force for ligand binding is often ascribed to the hydrophobic effect, electrostatic interactions also influence the binding ...