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Strong Ligand-Protein Interactions Derived from Diffuse Ligand Interactions with Loose Binding Sites
Author
Source
Issue
Vol. 2015, Issue 2015 (31 Dec. 2015), pp.1-6, 6 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2015-05-04
Country of Publication
Egypt
No. of Pages
6
Main Subjects
Abstract EN
Many systems in biology rely on binding of ligands to target proteins in a single high-affinity conformation with a favorable ΔG.
Alternatively, interactions of ligands with protein regions that allow diffuse binding, distributed over multiple sites and conformations, can exhibit favorable ΔG because of their higher entropy.
Diffuse binding may be biologically important for multidrug transporters and carrier proteins.
A fine-grained computational method for numerical integration of total binding ΔG arising from diffuse regional interaction of a ligand in multiple conformations using a Markov Chain Monte Carlo (MCMC) approach is presented.
This method yields a metric that quantifies the influence on overall ligand affinity of ligand binding to multiple, distinct sites within a protein binding region.
This metric is essentially a measure of dispersion in equilibrium ligand binding and depends on both the number of potential sites of interaction and the distribution of their individual predicted affinities.
Analysis of test cases indicates that, for some ligand/protein pairs involving transporters and carrier proteins, diffuse binding contributes greatly to total affinity, whereas in other cases the influence is modest.
This approach may be useful for studying situations where “nonspecific” interactions contribute to biological function.
American Psychological Association (APA)
Marsh, Lorraine. 2015. Strong Ligand-Protein Interactions Derived from Diffuse Ligand Interactions with Loose Binding Sites. BioMed Research International،Vol. 2015, no. 2015, pp.1-6.
https://search.emarefa.net/detail/BIM-1056601
Modern Language Association (MLA)
Marsh, Lorraine. Strong Ligand-Protein Interactions Derived from Diffuse Ligand Interactions with Loose Binding Sites. BioMed Research International No. 2015 (2015), pp.1-6.
https://search.emarefa.net/detail/BIM-1056601
American Medical Association (AMA)
Marsh, Lorraine. Strong Ligand-Protein Interactions Derived from Diffuse Ligand Interactions with Loose Binding Sites. BioMed Research International. 2015. Vol. 2015, no. 2015, pp.1-6.
https://search.emarefa.net/detail/BIM-1056601
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1056601