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相关概念视频

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...
4.8K
Olefin Metathesis Polymerization: Acyclic Diene Metathesis (ADMET)00:53

Olefin Metathesis Polymerization: Acyclic Diene Metathesis (ADMET)

1.9K
Acyclic diene metathesis polymerization or ADMET polymerization involves cross-metathesis of terminal dienes, such as 1,8-nonadiene, to give linear unsaturated polymer and ethylene. As ADMET is a reversible process, the formed ethylene gas must be removed from the reaction mixture to complete the polymerization process.
Similar to cross-metathesis, ADMET also involves the formation of metallacyclobutane intermediate by [2+2] cycloaddition of one of the double bonds of a terminal diene with...
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[4+2] Cycloaddition of Conjugated Dienes: Diels–Alder Reaction01:16

[4+2] Cycloaddition of Conjugated Dienes: Diels–Alder Reaction

10.1K
The Diels–Alder reaction is an example of a thermal pericyclic reaction between a conjugated diene and an alkene or alkyne, commonly referred to as a dienophile. The reaction involves a concerted movement of six π electrons, four from the diene and two from the dienophile, forming an unsaturated six-membered ring. As a result, these reactions are classified as [4+2] cycloadditions.
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Diels–Alder Reaction Forming Cyclic Products: Stereochemistry01:28

Diels–Alder Reaction Forming Cyclic Products: Stereochemistry

3.9K
The Diels–Alder reaction is one of the robust methods for synthesizing unsaturated six-membered rings. The reaction involves a concerted cyclic movement of six π electrons: four π electrons from the diene and two π electrons from the dienophile.
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Keto–Enol Tautomerism: Mechanism01:14

Keto–Enol Tautomerism: Mechanism

5.3K
The keto and enol forms are known as tautomers and they constantly interconvert (or tautomerize) between the two forms under acid or base catalyzed conditions. Both the reactions involve the same steps—protonation and deprotonation— although in the reverse order.
5.3K
Cooperative Allosteric Transitions01:58

Cooperative Allosteric Transitions

2.3K
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相关实验视频

Updated: Jun 22, 2025

Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors
10:33

Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors

Published on: October 26, 2015

11.3K

使用EnzyDockDock在合成酶中进行机械对接.

Renana Schwartz1, Shani Zev1, Dan T Major1

  • 1Department of Chemistry and Institute for Nanotechnology Advanced Materials, Bar Ilan University, Ramat Gan, Israel.

Methods in enzymology
|June 28, 2024
PubMed
概括

酶研究人员开发了一个新的计算工具EnzyDock,以克服研究合成酶 (TPS) 的挑战. 这种方法有助于理解复杂的酶机制,并设计用于合成的新酶.

科学领域:

  • 生物化学和酶学 生物化学和酶学
  • 计算化学和分子建模.

背景情况:

  • 合成酶 (TPS) 是一种酶,对于从线性前体合成复杂的和类化合物至关重要.
  • 分子对接是研究TPS机制和酶工程的一个有价值的技术.
  • 现有的对接工具在准确建模TPS方面存在局限性,包括多步反应,立体中心形成,弱水相互作用和碳酸介质.

研究的目的:

  • 介绍EnzyDock,一个专门的计算程序,旨在解决与研究合成酶相关的独特挑战.
  • 为了证明EnzyDock在理解TPS机制和指导酶设计方面的实用性.
  • 展示EnzyDock在研究细菌烯合成酶CotB2.2中的应用.

主要方法:

  • 开发EnzyDock,一个多状态,多规模的对接程序.
  • 应用EnzyDock来研究各种合成酶和其他酶.
  • 针对TPS挑战量身定制的EnzyDock的具体特征的审查.

主要成果:

  • EnzyDock有效地解决了合成酶标准对接程序的局限性.
  • 该程序的功能旨在处理复杂的反应路径,立体化学和弱相互作用.
  • 在正在进行的研究中,EnzyDock的成功应用,以细菌TPSCotB2.2.的研究为例.
关键词:
停靠对接 停靠对接在EnzyDock上使用EnzyDock.QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM烯合成酶是一种烯合成酶.

更多相关视频

Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
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Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA

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Screening Traditional Chinese Medicine Compounds for Inhibiting UCHL3 Activity Based on Molecular Docking and Deubiquitinating Enzyme Probe Technology
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Screening Traditional Chinese Medicine Compounds for Inhibiting UCHL3 Activity Based on Molecular Docking and Deubiquitinating Enzyme Probe Technology

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相关实验视频

Last Updated: Jun 22, 2025

Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors
10:33

Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors

Published on: October 26, 2015

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Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
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Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA

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Screening Traditional Chinese Medicine Compounds for Inhibiting UCHL3 Activity Based on Molecular Docking and Deubiquitinating Enzyme Probe Technology
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Screening Traditional Chinese Medicine Compounds for Inhibiting UCHL3 Activity Based on Molecular Docking and Deubiquitinating Enzyme Probe Technology

Published on: November 22, 2024

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结论:

  • EnzyDock代表了合成酶研究计算工具的重大进步.
  • 该计划促进了对TPS催化机制的更深入的理解,并有助于合理的酶设计.
  • EnzyDock是一个强大的工具,用于研究复杂的酶系统,如细菌TPS CotB2.2.