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Related Concept Videos

The Equilibrium Binding Constant and Binding Strength02:18

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The equilibrium binding constant (Kb) quantifies the strength of a protein-ligand interaction. Kb can be calculated as follows when the reaction is at equilibrium:
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Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
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Different monodentate and polydentate ligands are used as complexing agents in complexometric titration reactions. The formation of complexes by mono- and bidentate ligands involves two or more intermediate steps, limiting their use as complexing agents. In comparison, polydentate ligands can form complexes with metal ions in a single-step process, facilitating sharper end points. This means polydentate ligands, such as amino carboxylic acid derivatives, are most commonly employed in...
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Ligand Binding and Linkage00:49

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Allosteric proteins have more than one ligand binding site; the binding of a ligand to any of these sites influences the binding of ligands to the other sites. When a protein is allosteric, its binding sites are called coupled or linked.  In the case of enzymes, the site that binds to the substrate is known as the active site and the other site is known as the regulatory site. When a ligand binds to the regulatory site, this leads to conformational changes in the protein that can influence...
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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps
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Validity of ligand efficiency metrics.

Christopher W Murray1, Daniel A Erlanson2, Andrew L Hopkins3

  • 1Astex Pharmaceuticals , 436 Cambridge Science Park, Milton Road, Cambridge CB4 0QA, U.K.

ACS Medicinal Chemistry Letters
|June 20, 2014
PubMed
Summary
This summary is machine-generated.

Ligand efficiency (LE) is mathematically valid, contrary to recent claims. This metric, along with lipophilic ligand efficiency (LLE), remains valuable for medicinal chemists in drug optimization.

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Area of Science:

  • Medicinal Chemistry
  • Computational Chemistry

Background:

  • A recent viewpoint questioned the mathematical validity of the standard definition of ligand efficiency (LE).
  • Ligand efficiency is a critical metric in drug discovery for evaluating molecular properties.

Purpose of the Study:

  • To address and refute the criticism regarding the mathematical validity of ligand efficiency.
  • To reaffirm the utility of ligand efficiency and related metrics in medicinal chemistry.

Main Methods:

  • Mathematical analysis of the standard definition of ligand efficiency.
  • Review and discussion of the application of ligand efficiency in multiparameter optimization.

Main Results:

  • The mathematical definition of ligand efficiency (LE) is categorically valid.
  • Metrics like LE and lipophilic ligand efficiency (LLE) are confirmed as useful tools.

Conclusions:

  • The criticism of ligand efficiency's mathematical validity is unfounded.
  • Ligand efficiency and lipophilic ligand efficiency remain important for multiparameter optimization in drug discovery.