ArticlePLoS computational biology2012
Molecular mechanism of allosteric communication in Hsp70 revealed by molecular dynamics simulations.
Article in PLoS computational biology, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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Who cites it
23 citing papers in PubMed.
- Coupling of HSP72 α-Helix Subdomains by the Unexpected Irreversible Targeting of Lysine-56 over Cysteine-17; Coevolution of Covalent Bonding.Molecules (Basel, Switzerland) · 2020Article
- Energy flow and intersubunit signalling in GSAM: A non-equilibrium molecular dynamics study.Computational and structural biotechnology journal · 2020Article
- Allosteric Regulation at the Crossroads of New Technologies: Multiscale Modeling, Networks, and Machine Learning.Frontiers in molecular biosciences · 2020Review
- Functional characterization of natural variants found on the major stress inducible 70-kDa heat shock gene, HSPA1A, in humans.Biochemical and biophysical research communications · 2018Article
- Insights into the mechanism of the PIK3CA E545K activating mutation using MD simulations.Scientific reports · 2018Article
- A protease-resistant Escherichia coli asparaginase with outstanding stability and enhanced anti-leukaemic activity in vitro.Scientific reports · 2017Article
- The Hsp70 interdomain linker is a dynamic switch that enables allosteric communication between two structured domains.The Journal of biological chemistry · 2017Article
- Computational Analysis of Residue Interaction Networks and Coevolutionary Relationships in the Hsp70 Chaperones: A Community-Hopping Model of Allosteric Regulation and Communication.PLoS computational biology · 2017Article
- Dynamical Structures of Hsp70 and Hsp70-Hsp40 Complexes.Structure (London, England : 1993) · 2016Review
- An atomistic view of Hsp70 allosteric crosstalk: from the nucleotide to the substrate binding domain and back.Scientific reports · 2016Article
- Dissecting protein architecture with communication blocks and communicating segment pairs.BMC bioinformatics · 2016Article
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- Insertion of a xylanase in xylose binding protein results in a xylose-stimulated xylanase.Biotechnology for biofuels · 2015Article
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- Elucidation of Enzymatic Mechanism of Phenazine Biosynthetic Protein PhzF Using QM/MM and MD Simulations.PloS one · 2015Article
- Allosteric activation of Bordetella pertussis adenylyl cyclase by calmodulin: molecular dynamics and mutagenesis studies.The Journal of biological chemistry · 2014Article
- ATPase subdomain IA is a mediator of interdomain allostery in Hsp70 molecular chaperones.PLoS computational biology · 2014Article
- Computational study on the inhibitor binding mode and allosteric regulation mechanism in hepatitis C virus NS3/4A protein.PloS one · 2014Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Investigating ligand-regulated allosteric coupling between protein domains is fundamental to understand cell-life regulation. The Hsp70 family of chaperones represents an example of proteins in which ATP binding and hydrolysis at the Nucleotide Binding Domain (NBD) modulate substrate recognition at the Substrate Binding Domain (SBD). Herein, a comparative analysis of an allosteric (Hsp70-DnaK) and a non-allosteric structural homolog (Hsp110-Sse1) of the Hsp70 family is carried out through molecular dynamics simulations, starting from different conformations and ligand-states. Analysis of ligand-dependent modulation of internal fluctuations and local deformation patterns highlights the structural and dynamical changes occurring at residue level upon ATP-ADP exchange, which are connected to the conformational transition between closed and open structures. By identifying the dynamically responsive protein regions and specific cross-domain hydrogen-bonding patterns that differentiate Hsp70 from Hsp110 as a function of the nucleotide, we propose a molecular mechanism for the allosteric signal propagation of the ATP-encoded conformational signal.
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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.