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Allosteric Communication Disrupted by a Small Molecule Binding to the Imidazole Glycerol Phosphate Synthase Protein–Protein Interface

Authors: Rivalta, Ivan; Lisi, George P.; Snoeberger, Ning-Shiuan; Manley, Gregory; Loria, J. Patrick; Batista, Victor S.;

Allosteric Communication Disrupted by a Small Molecule Binding to the Imidazole Glycerol Phosphate Synthase Protein–Protein Interface

Abstract

Allosteric enzymes regulate a wide range of catalytic transformations, including biosynthetic mechanisms of important human pathogens, upon binding of substrate molecules to an orthosteric (or active) site and effector ligands at distant (allosteric) sites. We find that enzymatic activity can be impaired by small molecules that bind along the allosteric pathway connecting the orthosteric and allosteric sites, without competing with endogenous ligands. Noncompetitive allosteric inhibitors disrupted allostery in the imidazole glycerol phosphate synthase (IGPS) enzyme from Thermotoga maritima as evidenced by nuclear magnetic resonance, microsecond time-scale molecular dynamics simulations, isothermal titration calorimetry, and kinetic assays. The findings are particularly relevant for the development of allosteric antibiotics, herbicides, and antifungal compounds because IGPS is absent in mammals but provides an entry point to fundamental biosynthetic pathways in plants, fungi, and bacteria.

Keywords

Binding Sites, Magnetic Resonance Spectroscopy, Imidazoles, Allosteric Site; Aminohydrolases; Bacterial Proteins; Binding Sites; Biocatalysis; Calorimetry; Catalytic Domain; Crystallography, X-Ray; Imidazoles; Ligands; Magnetic Resonance Spectroscopy; Molecular Dynamics Simulation; Protein Binding; Protein Domains; Protein Subunits; Ribonucleotides; Small Molecule Libraries; Thermotoga maritima; Allosteric Regulation; Biochemistry, Calorimetry, Molecular Dynamics Simulation, Ribonucleotides, Crystallography, X-Ray, Ligands, Small Molecule Libraries, Protein Subunits, Allosteric Regulation, Bacterial Proteins, Protein Domains, Aminohydrolases, Catalytic Domain, [CHIM] Chemical Sciences, Biocatalysis, Thermotoga maritima, Allosteric Site, Protein Binding

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
38
Top 10%
Top 10%
Top 10%
bronze