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Related Concept Videos

Allosteric Regulation01:08

Allosteric Regulation

57.9K
Allosteric regulation of enzymes occurs when the binding of an effector molecule to a site that is different from the active site causes a change in the enzymatic activity. This alternate site is called an allosteric site, and an enzyme can contain more than one of these sites. Allosteric regulation can either be positive or negative, resulting in an increase or decrease in enzyme activity. Most enzymes that display allosteric regulation are metabolic enzymes involved in the degradation or...
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Cooperative Allosteric Transitions01:58

Cooperative Allosteric Transitions

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Cooperative allosteric transitions can occur in multimeric proteins, where each subunit of the protein has its own ligand-binding site. When a ligand binds to any of these subunits, it triggers a conformational change that affects the binding sites in the other subunits; this can change the affinity of the other sites for their respective ligands. The ability of the protein to change the shape of its binding site is attributed to the presence of a mix of flexible and stable segments in the...
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Allosteric Proteins-ATCase01:19

Allosteric Proteins-ATCase

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Binding sites linkages can regulate a protein's function.  For example, enzyme activity is often regulated through a feedback mechanism where the end product of the biochemical process serves as an inhibitor.
Aspartate transcarbamoylase (ATCase) is a cytosolic enzyme that catalyzes the condensation of L-aspartate and carbamoyl phosphate to  N-carbamoyl-L-aspartate. This reaction is the first step in pyrimidine biosynthesis. UTP and CTP, the end products of the pyrimidine synthesis...
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Ligand Binding and Linkage00:49

Ligand Binding and Linkage

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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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Structure-Activity Relationships and Drug Design01:28

Structure-Activity Relationships and Drug Design

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Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
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The Two-State Receptor Model01:29

The Two-State Receptor Model

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The two-state receptor model explains a drug's interaction with receptors, such as G protein-coupled receptors and ligand-gated ion channels, to induce or inhibit a biological response. When no natural ligands are present, a receptor exists in an equilibrium of inactive (Ri) and active (Ra) conformations. The inactive form does not produce a response, while the active form generates a basal effect known as constitutive activity.
The binding affinity of a drug determines its interaction with...
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Updated: Jun 30, 2025

Spatiotemporal Control of Protein Activity through Optogenetic Allosteric Regulation
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Spatiotemporal Control of Protein Activity through Optogenetic Allosteric Regulation

Published on: October 4, 2024

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A Structure-Based Allosteric Modulator Design Paradigm.

Mingyu Li1,2,3, Xiaobin Lan1,3, Xun Lu1,2,3

  • 1College of Pharmacy, Ningxia Medical University, Yinchuan, NingxiaHui Autonomous Region, China.

Health Data Science
|March 15, 2024
PubMed
Summary
This summary is machine-generated.

Structure-based computational methods offer a promising paradigm for designing allosteric modulators. This approach aids in discovering drugs for challenging therapeutic targets by analyzing allosteric binding sites and guiding modulator discovery.

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Area of Science:

  • Drug discovery and development
  • Computational chemistry
  • Pharmacology

Background:

  • Allosteric drugs offer a promising strategy for modulating difficult therapeutic targets.
  • Traditional allosteric modulator discovery relied heavily on high-throughput screening.
  • Advancements in understanding allosteric mechanisms and structural data have spurred computational approaches.

Purpose of the Study:

  • To present a comprehensive structure-based paradigm for allosteric modulator design.
  • To review recent computational advances in drug target acquisition, allosteric site identification, and modulator discovery.
  • To analyze the successes and challenges in the rational design of allosteric modulators.

Main Methods:

  • Structure-based computational methodologies.
  • Machine-learning approaches for rational drug design.
  • Analysis of allosteric modulation mechanisms and structural data.

Main Results:

  • A three-stage paradigm for structure-based allosteric modulator design is presented.
  • Recent computational advances in each stage of the paradigm are encapsulated.
  • An analysis of successes and obstacles in rational allosteric modulator design is provided.

Conclusions:

  • The structure-based paradigm shows significant potential for rational allosteric modulator design.
  • Increased awareness and application of computational methodologies can advance allosteric drug discovery.