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Related Concept Videos

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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Metal-Ligand Bonds02:51

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The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
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Valence Bond Theory02:42

Valence Bond Theory

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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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Complexation Equilibria: The Chelate Effect01:19

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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...
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Related Experiment Video

Updated: Apr 4, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
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Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

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Cooperativity in bimetallic glutathione complexes.

Sadhana Kumbhar1, Saibal Jana2, Anakuthil Anoop2

  • 1Theoretical Chemistry, Organic Chemistry Institute, Westfälische Wilhelms Universität Münster, Correnstrasse 40, Münster, 48149, Germany.

Journal of Molecular Graphics & Modelling
|September 5, 2015
PubMed
Summary
This summary is machine-generated.

Glutathione binds strongly to gold, silver, and mercury ions primarily through its cysteine sulfhydryl group. Metal ion interactions with glutathione show cooperative effects in gas phase but anti-cooperative effects in solution.

Keywords:
Adaptive QM/MMBimetallicCooperativityDouble mutant cycleGlutathione

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Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides
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Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides

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Area of Science:

  • Computational Chemistry
  • Biochemistry
  • Toxicology

Background:

  • Glutathione (GSH) is a crucial endogenous antioxidant.
  • Heavy metal ions like gold (Au+), silver (Ag+), and methylmercury ([HgMe]+) can interact with biological molecules.
  • Understanding these interactions is vital for toxicology and drug development.

Purpose of the Study:

  • To investigate the binding mechanisms of Au+, Ag+, and [HgMe]+ with glutathione.
  • To determine the binding affinities and free energies of these metal-ligand complexes.
  • To explore the cooperative or anti-cooperative effects in metal-glutathione interactions.

Main Methods:

  • Density Functional Theory (DFT) calculations.
  • Extensive conformational search for binding sites.
  • B3LYP-D3(BJ)/def2-TZVP level of theory for energy calculations.
  • Quantum Mechanics/Molecular Mechanics (QM/MM) for solvation effects.

Main Results:

  • The sulfhydryl group of cysteine is the primary binding site for all investigated metal ions.
  • Binding affinities and free energies were quantified for the metal:GSH complexes.
  • Cooperative binding effects were observed with increasing metal ion concentration in the gas phase.
  • Anti-cooperative effects were found in both implicit and explicit solvation models.

Conclusions:

  • Glutathione's sulfhydryl group is a key binding motif for Au+, Ag+, and [HgMe]+.
  • Solvation significantly alters the cooperative nature of metal-glutathione interactions.
  • These findings provide insights into the behavior of glutathione in metal ion detoxification and toxicity.