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A general mechanism for the propagation of mutational effects in proteins
Nandakumar Rajasekaran, Swaathiratna Suresh, Soundhararajan Gopi, ,
Published in American Chemical Society
2017
PMID: 27958720
Volume: 56
   
Issue: 1
Pages: 294 - 305
Abstract
Mutations in the hydrophobic interior of proteins are generally thought to weaken the interactions only in their immediate neighborhood. This forms the basis of protein engineering-based studies of folding mechanism and function. However, mutational work on diverse proteins has shown that distant residues are thermodynamically coupled, with the network of interactions within the protein acting as signal conduits, thus raising an intriguing paradox. Are mutational effects localized, and if not, is there a general rule for the extent of percolation and the functional form of this propagation? We explore these questions from multiple perspectives in this work. Perturbation analysis of interaction networks within proteins and microsecond long molecular dynamics simulations of several aliphatic mutants of ubiquitin reveal strong evidence of the distinct alteration of distal residueresidue communication networks. We find that mutational effects consistently propagate into the second shell of the altered site (even up to 15-20 Å) in proportion to the perturbation magnitude and dissipate exponentially with a decay distance constant of ∼4-5 Å. We also report evidence for this phenomenon from published experimental nuclear magnetic resonance data that strikingly resemble predictions from network theory and molecular dynamics simulations. Reformulating these observations onto a statistical mechanical model, we reproduce the stability changes of 375 mutations from 19 single-domain proteins. Our work thus reveals a robust energy dissipation-cum-signaling mechanism in the interaction network within proteins, quantifies the partitioning of destabilization energetics around the mutation neighborhood, and presents a simple theoretical framework for modeling the allosteric effects of point mutations. © 2016 American Chemical Society.
About the journal
JournalData powered by TypesetBiochemistry
PublisherData powered by TypesetAmerican Chemical Society
ISSN00062960
Open AccessNo
Concepts (45)
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    Energy dissipation
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    Molecular dynamics
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    Solvents
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    INTERACTION NETWORKS
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    Molecular dynamics simulations
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    NUCLEAR MAGNETIC RESONANCE DATA
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    Perturbation analysis
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    Protein engineering
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    SIGNALING MECHANISMS
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    SINGLE-DOMAIN PROTEINS
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    Theoretical framework
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    Proteins
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    Ubiquitin
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    Protein
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    Allosterism
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    Article
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    Energy transfer
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    GENE LOCATION
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    Genetic stability
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    Mutational analysis
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    Nuclear magnetic resonance
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    Priority journal
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    Protein analysis
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    Protein function
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    Protein interaction
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    Protein structure
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    Statistical model
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    Algorithm
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    Animal
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    Chemical phenomena
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    Chemistry
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    Genetics
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    Human
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    Kinetics
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    Metabolism
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    Mutation
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    Protein domain
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    Protein stability
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    Thermodynamics
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    Algorithms
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    Animals
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    Humans
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    Hydrophobic and hydrophilic interactions
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    Molecular dynamics simulation
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    Protein domains