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Related Concept Videos

Ligand Binding Sites02:40

Ligand Binding Sites

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.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
Ligand Binding Sites02:40

Ligand Binding Sites

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.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
Complexation Equilibria: The Chelate Effect01:19

Complexation Equilibria: The Chelate Effect

In complexation reactions, metal atoms or cations interact with ligands to form donor-acceptor adducts called metal complexes. Ligands that bind through one donor site are monodentate, ligands with two donor sites are bidentate, and those with more than two donor sites are polydentate ligands. For example, ethylene diamine is a bidentate ligand that binds through two nitrogen donor atoms, forming a five-membered ring. EDTA is a polydentate ligand that binds through four oxygen and two nitrogen...
Ligand Binding and Linkage00:49

Ligand Binding and Linkage

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 the...
Ligand Binding and Linkage00:49

Ligand Binding and Linkage

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 the...
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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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A Bilingual Computational Workflow for Identifying Potential PLK1 Inhibitors in American Sign Language and English
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A Bilingual Computational Workflow for Identifying Potential PLK1 Inhibitors in American Sign Language and English

Published on: April 3, 2026

OpenCDLig: a free web application for sharing resources about cyclodextrin/ligand complexes.

Roberto Esposito1, Giuseppe Ermondi, Giulia Caron

  • 1Dipartimento di Informatica, Corso Svizzera, 185, 10149, Torino, Italy.

Journal of Computer-Aided Molecular Design
|June 18, 2009
PubMed
Summary
This summary is machine-generated.

OpenCDLig is a new web resource providing experimental data on cyclodextrin (CD) and ligand (L) complexes. It offers association constants and 3D structures to support the cyclodextrin research community.

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Area of Science:

  • Supramolecular Chemistry
  • Chemical Databases
  • Computational Chemistry

Background:

  • Cyclodextrins (CDs) are widely used in various applications due to their ability to form inclusion complexes.
  • Experimental data on cyclodextrin-ligand (CD/L) complexes are crucial for understanding their interactions and optimizing their use.
  • A centralized, accessible repository for this data is needed to facilitate research and development.

Purpose of the Study:

  • To introduce OpenCDLig, a freely available web-based repository for experimental data on cyclodextrin-ligand complexes.
  • To provide an easy-to-use interface for accessing and retrieving key data points for CD/L complexes.
  • To establish a community-driven platform for sharing and expanding resources on cyclodextrin complexation.

Main Methods:

  • Development of a web interface for data submission and retrieval.
  • Implementation of a database to store experimental data, including association constants (K) and 3D structures (mol2 format).
  • Inclusion of data for cyclodextrin (CD) and ligand (L) complexes.

Main Results:

  • OpenCDLig provides access to experimental data for CD/L complexes.
  • The repository currently supports association constants (K) in M(-1) and 3D structures in mol2 format.
  • A user-friendly web interface is available at https://kdd.di.unito.it/casmedchem.

Conclusions:

  • OpenCDLig serves as a valuable resource for researchers in supramolecular chemistry and related fields.
  • The platform aims to foster community contribution, expanding the collection of experimental data on cyclodextrin complexes.
  • This initiative supports the advancement of cyclodextrin applications through accessible experimental data.