ArticleJournal of molecular biology2012
Enthalpy-entropy compensation and cooperativity as thermodynamic epiphenomena of structural flexibility in ligand-receptor interactions.
Article in Journal of molecular biology, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed, 51 citations in OpenAlex.
- Extreme enthalpy‒entropy compensation in the dimerization of small solutes in aqueous solution.European biophysics journal : EBJ · 2024Review
- Assembly path dependence of telomeric DNA compaction by TRF1, TIN2, and SA1.Biophysical journal · 2023Article
- High-resolution structures with bound MneLife · 2023Article
- An Unrevealed Molecular Function of Corannulene Buckybowl Glycoconjugates in Selective Tumor Annihilation by Targeting the Cancer-Specific Warburg Effect.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2022Article
- Binding Specificity of ASHH2 CW Domain Toward H3K4me1 Ligand Is Coupled to Its Structural Stability Through Its α1-Helix.Frontiers in molecular biosciences · 2022Article
- Entropy Effects in Intermolecular Associations of Crown-Ethers and Cyclodextrins with Amino Acids in Aqueous and in Non-Aqueous Media.Entropy (Basel, Switzerland) · 2021Article
- Structure, Function, and Thermodynamics of Lactate Dehydrogenases from Humans and the Malaria ParasiteBiochemistry · 2021Article
- Role of potassium levels in pkBADH heterogeneity of NADJournal of bioenergetics and biomembranes · 2020Article
- Theoretical explanation for the pharmaceutical incompatibility through the cooperativity effect of the drug-drug intermolecular interactions in the phenobarbital∙∙∙paracetamol∙∙∙HJournal of molecular modeling · 2019Article
- The Enthalpy-entropy Compensation Phenomenon. Limitations for the Use of Some Basic Thermodynamic Equations.Current protein & peptide science · 2018Review
- Enhanced potency of bivalent small molecule gp41 inhibitors.Bioorganic & medicinal chemistry · 2017Article
- Configurational space discretization and free energy calculation in complex molecular systems.Scientific reports · 2016Article
- The Thermodynamic Mechanism of Peptide-MHC Class II Complex Formation Is a Determinant of Susceptibility to HLA-DM.Journal of immunology (Baltimore, Md. : 1950) · 2015Article
- Quasithermodynamic contributions to the fluctuations of a protein nanopore.ACS chemical biology · 2015Article
- Article
- A B3LYP and MP2(full) theoretical investigation into cooperativity effects, aromaticity and thermodynamic properties in the Na(+)⋯benzonitrile⋯H2O ternary complex.Journal of molecular modeling · 2014Article
- A B3LYP and MP2(full) theoretical investigation on the cooperativity effect between hydrogen-bonding and cation-molecule interactions and thermodynamic property in the 1: 2 (Na⁺: N-(Hydroxymethyl)acetamide) ternary complex.Journal of molecular modeling · 2014Article
- Thermodynamics of Peptide-MHC Class II Interactions: Not all Complexes are Created Equal.Frontiers in immunology · 2013Review
- For many but not for all: how the conformational flexibility of the peptide/MHCII complex shapes epitope selection.Immunologic research · 2013Review
- Entropy-enthalpy Compensation of Biomolecular Systems in Aqueous Phase: a Dry Perspective.Monatshefte fur chemie · 2013Article
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2 authors at 1 institution in 1 country.
Funding
Abstract
Ligand binding is a thermodynamically cooperative process in many biochemical systems characterized by the conformational flexibility of the reactants. However, the contribution of conformational entropy to cooperativity of ligation needs to be elucidated. Here, we perform kinetic and thermodynamic analyses on a panel of cycle-mutated peptides, derived from influenza H3 HA(306-319), interacting with wild type and a mutant HLA-DR. We observe that, within a certain range of peptide affinity, this system shows isothermal entropy-enthalpy compensation (iEEC). The incremental increases in conformational entropy measured as disruptive mutations are added in the ligand or receptor are more than sufficient in magnitude to account for the experimentally observed lack of free-energy decrease cooperativity. Beyond this affinity range, compensation is not observed, and therefore, the ability of the residual interactions to form a stable complex decreases in an exponential fashion. Taken together, our results indicate that cooperativity and iEEC constitute the thermodynamic epiphenomena of the structural fluctuation that accompanies ligand-receptor complex formation in flexible systems. Therefore, ligand binding affinity prediction needs to consider how each source of binding energy contributes synergistically to the folding and kinetic stability of the complex in a process based on the trade-off between structural tightening and restraint of conformational mobility.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.