Allosteric Modulation of Human Hsp90α Conformational Dynamics

No abstract is available for this paper.

• Publication year

  2018

• Venue

  Journal of Chemical Information and Modeling

• Publication date

  2018-02-12

• Fields of study

  Medicine, Chemistry, Computer Science

• Identifiers
  DOI 10.1021/acs.jcim.7b00630PMID 29378140
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Structure-Based Analysis of Single Nucleotide Variants in the Renin-Angiotensinogen Complex.

  2017cited by this paper
• Perturbation-Response Scanning Reveals Key Residues for Allosteric Control in Hsp70

  2017cited by this paper
• MD-TASK: a software suite for analyzing molecular dynamics trajectories

  2017cited by this paper
• The HSP90 chaperone machinery

  2017cited by this paper
• Molecular Dynamics Simulations Reveal the Mechanisms of Allosteric Activation of Hsp90 by Designed Ligands

  2016cited by this paper
• Cooperation of local motions in the Hsp90 molecular chaperone ATPase mechanism

  2016cited by this paper
• Predicting long term cooperativity and specific modulators of receptor interactions in human transferrin from dynamics within a single microstate.

  2016cited by this paper
• Atomic structure of Hsp90-Cdc37-Cdk4 reveals that Hsp90 traps and stabilizes an unfolded kinase

  2016cited by this paper
• Multi-domain structure and correlated dynamics determined by self-consistent FRET networks

  2016cited by this paper
• Allosteric Regulation Points Control the Conformational Dynamics of the Molecular Chaperone Hsp90.

  2016cited by this paper
• Mechanistic Asymmetry in Hsp90 Dimers.

  2015cited by this paper
• Activation of Hsp90 Enzymatic Activity and Conformational Dynamics through Rationally Designed Allosteric Ligands.

  2015cited by this paper
• In silico mutational studies of Hsp70 disclose sites with distinct functional attributes

  2015cited by this paper
• Human, vector and parasite Hsp90 proteins: A comparative bioinformatics analysis

  2015cited by this paper
• Perturbation response scanning specifies key regions in subtilisin serine protease for both function and stability

  2015cited by this paper
• Hsp90: breaking the symmetry.

  2015cited by this paper
• Allosteric Regulation of the Hsp90 Dynamics and Stability by Client Recruiter Cochaperones: Protein Structure Network Modeling

  2014cited by this paper
• The charged linker of the molecular chaperone Hsp90 modulates domain contacts and biological function

  2014cited by this paper
• Selective targeting of the stress chaperome as a therapeutic strategy.

  2014cited by this paper
• Structural asymmetry in the closed state of mitochondrial Hsp90 (TRAP1) supports a two-step ATP hydrolysis mechanism.

  2014cited by this paper
• Elucidating the mechanism of substrate recognition by the bacterial Hsp90 molecular chaperone.

  2014cited by this paper
• ATPase Subdomain IA Is a Mediator of Interdomain Allostery in Hsp70 Molecular Chaperones

  2014cited by this paper
• Computational Modeling of Allosteric Regulation in the Hsp90 Chaperones: A Statistical Ensemble Analysis of Protein Structure Networks and Allosteric Communications

  2014cited by this paper
• Experimentally Guided Structural Modeling and Dynamics Analysis of Hsp90-p53 Interactions: Allosteric Regulation of the Hsp90 Chaperone by a Client Protein

  2013cited by this paper
• The chaperone Hsp90: changing partners for demanding clients.

  2013cited by this paper
• Structure, Function and Regulation of the Hsp90 Machinery

  2013cited by this paper
• Uncovering a region of heat shock protein 90 important for client binding in E. coli and chaperone function in yeast.

  2013cited by this paper
• Differential Modulation of Functional Dynamics and Allosteric Interactions in the Hsp90-Cochaperone Complexes with p23 and Aha1: A Computational Study

  2013cited by this paper
• Small world network strategies for studying protein structures and binding

  2013cited by this paper
• Plasmodium falciparum Hsp70-x: a heat shock protein at the host–parasite interface

  2013cited by this paper
• The ‘active life’ of Hsp90 complexes☆

  2012cited by this paper
• Evolution and function of diverse Hsp90 homologs and cochaperone proteins.

  2012cited by this paper
• Dynamic tyrosine phosphorylation modulates cycling of the HSP90-P50(CDC37)-AHA1 chaperone machine.

  2012cited by this paper
• The architecture of functional modules in the Hsp90 co‐chaperone Sti1/Hop

  2012cited by this paper
• Probing Molecular Mechanisms of the Hsp90 Chaperone: Biophysical Modeling Identifies Key Regulators of Functional Dynamics

  2012cited by this paper
• Corresponding Functional Dynamics across the Hsp90 Chaperone Family: Insights from a Multiscale Analysis of MD Simulations

  2012cited by this paper
• Optimization of the additive CHARMM all-atom protein force field targeting improved sampling of the backbone φ, ψ and side-chain χ(1) and χ(2) dihedral angles.

  2012cited by this paper
• Charged linker sequence modulates eukaryotic heat shock protein 90 (Hsp90) chaperone activity

  2012cited by this paper
• Advances in the clinical development of heat shock protein 90 (Hsp90) inhibitors in cancers.

  2012cited by this paper
• Structure insights into mechanisms of ATP hydrolysis and the activation of human heat-shock protein 90.

  2012cited by this paper
• Network-based models as tools hinting at nonevident protein functionality.

  2012cited by this paper
• Heat shock protein 90 from neglected protozoan parasites.

  2012cited by this paper
• Molecular and thermodynamic insights into the conformational transitions of Hsp90.

  2012cited by this paper
• Force distribution reveals signal transduction in E. coli Hsp90.

  2012cited by this paper
• Conformational switching of the molecular chaperone Hsp90 via regulated phosphorylation.

  2012cited by this paper
• Threonine 22 phosphorylation attenuates Hsp90 interaction with cochaperones and affects its chaperone activity.

  2011cited by this paper
• Computational Prediction of Heme-Binding Residues by Exploiting Residue Interaction Network

  2011cited by this paper
• Conformational dynamics of the molecular chaperone Hsp90

  2011cited by this paper
• Client-loading conformation of the Hsp90 molecular chaperone revealed in the cryo-EM structure of the human Hsp90:Hop complex.

  2011cited by this paper
• Dynamics-Based Discovery of Allosteric Inhibitors: Selection of New Ligands for the C-terminal Domain of Hsp90.

  2010cited by this paper
• HSP90 at the hub of protein homeostasis: emerging mechanistic insights

  2010cited by this paper
• Manipulation of conformational change in proteins by single-residue perturbations.

  2010cited by this paper
• Asymmetric activation of the hsp90 dimer by its cochaperone aha1.

  2010cited by this paper
• Heat Shock Protein 90 as a Drug Target against Protozoan Infections

  2010cited by this paper
• Dissection of the ATP-induced conformational cycle of the molecular chaperone Hsp90

  2009cited by this paper
• Nanosecond motions in proteins impose bounds on the timescale distributions of local dynamics.

  2009cited by this paper
• Structural and computational biology of the molecular chaperone Hsp90: from understanding molecular mechanisms to computer-based inhibitor design.

  2009cited by this paper
• Hsp90 charged-linker truncation reverses the functional consequences of weakened hydrophobic contacts in the N domain

  2009cited by this paper
• Modeling Signal Propagation Mechanisms and Ligand-Based Conformational Dynamics of the Hsp90 Molecular Chaperone Full-Length Dimer

  2009cited by this paper
• The Charged Linker Region Is an Important Regulator of Hsp90 Function*

  2009cited by this paper
• Hsp90 is regulated by a switch point in the C‐terminal domain

  2009cited by this paper
• Perturbation-Response Scanning Reveals Ligand Entry-Exit Mechanisms of Ferric Binding Protein

  2009cited by this paper
• Intra- and Intermonomer Interactions Are Required to Synergistically Facilitate ATP Hydrolysis in Hsp90*S⃞♦

  2008cited by this paper
• Multiple conformations of E. coli Hsp90 in solution: insights into the conformational dynamics of Hsp90.

  2008cited by this paper
• Species-dependent ensembles of conserved conformational states define the Hsp90 chaperone ATPase cycle.

  2008cited by this paper
• Understanding ligand-based modulation of the Hsp90 molecular chaperone dynamics at atomic resolution

  2008cited by this paper
• How well can the accuracy of comparative protein structure models be predicted?

  2008cited by this paper
• Dimerization of Hsp90 Is Required for in Vivo Function

  2007cited by this paper
• Structures of GRP94-nucleotide complexes reveal mechanistic differences between the hsp90 chaperones.

  2007cited by this paper
• pyDock: Electrostatics and desolvation for effective scoring of rigid‐body protein–protein docking

  2007cited by this paper
• Diverse cellular functions of the Hsp90 molecular chaperone uncovered using systems approaches.

  2007cited by this paper
• Statistical potential for assessment and prediction of protein structures

  2006cited by this paper
• Crystal structure of an Hsp90–nucleotide–p23/Sba1 closed chaperone complex

  2006cited by this paper
• Structure and mechanism of the Hsp90 molecular chaperone machinery.

  2006cited by this paper
• Structural Analysis of E. coli hsp90 reveals dramatic nucleotide-dependent conformational rearrangements.

  2006cited by this paper
• Topology of small-world networks of protein?Cprotein complex structures

  2005cited by this paper
• Structure of Unliganded GRP94, the Endoplasmic Reticulum Hsp90

  2005cited by this paper
• Protein structural change upon ligand binding: linear response theory.

  2005cited by this paper
• Navigating the chaperone network: an integrative map of physical and genetic interactions mediated by the hsp90 chaperone.

  2005cited by this paper
• Extending the treatment of backbone energetics in protein force fields: Limitations of gas‐phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations

  2004cited by this paper
• Co-chaperone Regulation of Conformational Switching in the Hsp90 ATPase Cycle*

  2004cited by this paper
• The crystal structure of the carboxy-terminal dimerization domain of htpG, the Escherichia coli Hsp90, reveals a potential substrate binding site.

  2004cited by this paper
• Pseudotumor cerebri.

  2004cited by this paper
• Structural basis for recruitment of the ATPase activator Aha1 to the Hsp90 chaperone machinery

  2004cited by this paper
• Structural and functional analysis of the middle segment of hsp90: implications for ATP hydrolysis and client protein and cochaperone interactions.

  2003cited by this paper
• Small-world communication of residues and significance for protein dynamics.

  2003cited by this paper
• N-terminal Residues Regulate the Catalytic Efficiency of the Hsp90 ATPase Cycle*

  2002cited by this paper
• Stimulation of the weak ATPase activity of human hsp90 by a client protein.

  2002cited by this paper
• Hsp90 inhibitors as novel cancer chemotherapeutic agents.

  2002cited by this paper
• Activation of the ATPase activity of hsp90 by the stress-regulated cochaperone aha1.

  2002cited by this paper
• Hsp90: a specialized but essential protein-folding tool.

  2001cited by this paper
• The ATPase cycle of Hsp90 drives a molecular ‘clamp’ via transient dimerization of the N‐terminal domains

  2000cited by this paper
• All-atom empirical potential for molecular modeling and dynamics studies of proteins.

  1998cited by this paper
• In Vivo Function of Hsp90 Is Dependent on ATP Binding and ATP Hydrolysis

  1998cited by this paper
• ATP binding and hydrolysis are essential to the function of the Hsp90 molecular chaperone in vivo

  1998cited by this paper
• ATP-binding Properties of Human Hsp90*

  1997cited by this paper
• Identification and structural characterization of the ATP/ADP-binding site in the Hsp90 molecular chaperone.

  1997cited by this paper
• VERIFY3D: assessment of protein models with three-dimensional profiles.

  1997cited by this paper
• Verification of protein structures: Patterns of nonbonded atomic interactions

  1993cited by this paper
• Assessment of protein models with three-dimensional profiles

  1992cited by this paper

• Dynamic Allostery: Evolution's Double-Edged Sword in Protein Function and Disease.

  2025cites this paper
• Allostery and inter-domain dynamics in NXF1: An insight into viral CTE-RNA binding.

  2025cites this paper
• Multiply Perturbed Response to Disclose Allosteric Control of Conformational Change: Application to Fluorescent Biosensor Design

  2025cites this paper
• Impact of African-Specific ACE2 Polymorphisms on Omicron BA.4/5 RBD Binding and Allosteric Communication Within the ACE2–RBD Protein Complex

  2025cites this paper
• Elucidating TolC Protein Dynamics: Structural Shifts Facilitate Efflux Mediated β-lactam Resistance

  2024cites this paper
• Exploring transmembrane allostery in the MexB: DB08385 variant as a promising inhibitor-like candidate against Pseudomonas aeruginosa antibiotic resistance: a computational study.

  2024cites this paper
• Revealing SARS-CoV-2 Mpro mutation cold and hot spots: Dynamic residue network analysis meets machine learning

  2024cites this paper
• Structural shifts in TolC facilitate Efflux-Mediated β-lactam resistance

  2024cites this paper
• Insights into Allosteric Inhibition of the AcrB Efflux Pump: Role of Distinct Binding Pockets, Protomer Preferences, and Crosstalk Disruption

  2024cites this paper
• Investigation of the effects of N-Acetylglucosamine on the stability of the spike protein in SARS-CoV-2 by molecular dynamics simulations

  2023cites this paper
• C-terminal domain dimerization in yeast Hsp90 is moderately modulated by the other domains.

  2023cites this paper
• An in silico investigation of allosteric inhibition potential of Dihydroergotamine against Sars-CoV-2 Main Protease (MPro)

  2023cites this paper
• How soluble misfolded proteins bypass chaperones at the molecular level

  2023cites this paper
• Insight into the Nucleotide Based Modulation of the Grp94 Molecular Chaperone Using Multiscale Dynamics

  2023cites this paper
• Wordom update 2: A user-friendly program for the analysis of molecular structures and conformational ensembles

  2023cites this paper
• Dynamic play between human N-α-acetyltransferase D and H4-mutant histones: Molecular dynamics study

  2022cites this paper
• Evolutionary progression of collective mutations in Omicron sub-lineages towards efficient RBD-hACE2: Allosteric communications between and within viral and human proteins

  2022cites this paper
• Heat Shock Protein 90 (HSP90) Inhibitors as Anticancer Medicines: A Review on the Computer-Aided Drug Discovery Approaches over the Past Five Years

  2022cites this paper
• Crystal structure of the middle and C-terminal domains of Hsp90α labeled with a coumarin derivative reveals a potential allosteric binding site as a drug target

  2022cites this paper
• Deciphering Isoniazid Drug Resistance Mechanisms on Dimeric Mycobacterium tuberculosis KatG via Post-molecular Dynamics Analyses Including Combined Dynamic Residue Network Metrics

  2022cites this paper
• Time Series Analysis of SARS-CoV-2 Genomes and Correlations among Highly Prevalent Mutations

  2022cites this paper
• Allostery: Allosteric Cancer Drivers and Innovative Allosteric Drugs.

  2022cites this paper
• The Structural Basis of Mycobacterium tuberculosis RpoB Drug-Resistant Clinical Mutations on Rifampicin Drug Binding

  2022cites this paper
• Gamma Carbonic Anhydrases from Hydrothermal Vent Bacteria: Cases of Alternating Active Site Due to a Long Loop with Proton Shuttle Residue

  2021influential citation
• Coevolutionary Analysis and Perturbation-Based Network Modeling of the SARS-CoV-2 Spike Protein Complexes with Antibodies: Binding-Induced Control of Dynamics, Allosteric Interactions and Signaling

  2021cites this paper
• Impact of dimerization and N3 binding on molecular dynamics of SARS-CoV and SARS-CoV-2 main proteases

  2021cites this paper
• Comparative Perturbation-Based Modeling of the SARS-CoV-2 Spike Protein Binding with Host Receptor and Neutralizing Antibodies : Structurally Adaptable Allosteric Communication Hotspots Define Spike Sites Targeted by Global Circulating Mutations

  2021cites this paper
• Exploring the conformational dynamics and flexibility of intrinsically disordered HIV-1 Nef protein using molecular dynamic network approaches

  2021cites this paper
• In Silico Investigation of Potential Applications of Gamma Carbonic Anhydrases as Catalysts of CO2 Biomineralization Processes: A Visit to the Thermophilic Bacteria Persephonella hydrogeniphila, Persephonella marina, Thermosulfidibacter takaii, and Thermus thermophilus

  2021cites this paper
• Comparative Perturbation-Based Modeling of the SARS-CoV-2 Spike Protein Binding with Host Receptor and Neutralizing Antibodies: Structurally Adaptable Allosteric Communication Hotspots Define Spike Sites Targeted by Global Circulating Mutations

  2021cites this paper
• Integrated Biophysical Modeling of the SARS-CoV-2 Spike Protein Binding and Allosteric Interactions with Antibodies

  2021cites this paper
• SANCDB: an update on South African natural compounds and their readily available analogs

  2021cites this paper
• MDM-TASK-web: MD-TASK and MODE-TASK web server for analyzing protein dynamics

  2021cites this paper
• Subpopulations of soluble, misfolded proteins commonly bypass chaperones: How it happens at the molecular level

  2021cites this paper
• Computational strategies for protein conformational ensemble detection.

  2021cites this paper
• Extracting Dynamical Correlations and Identifying Key Residues for Allosteric Communication in Proteins by correlationplus

  2021cites this paper
• Along the allostery stream: Recent advances in computational methods for allosteric drug discovery

  2021cites this paper
• Allosteric pockets and dynamic residue network hubs of falcipain 2 in mutations including those linked to artemisinin resistance

  2021cites this paper
• Novel dynamic residue network analysis approaches to study allosteric modulation: SARS-CoV-2 Mpro and its evolutionary mutations as a case study

  2021cites this paper
• Novel dynamic residue network analysis approaches to study homodimeric allosteric modulation in SARS-CoV-2 Mpro and in its evolutionary mutations

  2021cites this paper
• Allosteric Determinants of the SARS-CoV-2 Spike Protein Binding with Nanobodies: Examining Mechanisms of Mutational Escape and Sensitivity of the Omicron Variant

  2021cites this paper
• Probing molecular mechanism of inhibitor bindings to bromodomain-containing protein 4 based on molecular dynamics simulations and principal component analysis

  2020cites this paper
• Impact of Early Pandemic Stage Mutations on Molecular Dynamics of SARS-CoV-2 Mpro

  2020cites this paper
• Dissecting Molecular Principles of the Hsp90 Chaperone Regulation by Allosteric Modulators Using a Hierarchical Simulation Approach and Network Modeling of Allosteric Interactions: Conformational Selection Dictates Diversity of Protein Responses and Ligand-Specific Functional Mechanisms.

  2020cites this paper
• Molecular Simulations and Network Modeling Reveal an Allosteric Signaling in the SARS-CoV-2 Spike Proteins

  2020cites this paper
• Dynamic Community Composition Unravels Allosteric Communication in PDZ3

  2020cites this paper
• Dynamic View of Allosteric Regulation in the Hsp70 Chaperones by J-Domain Cochaperone and Post-Translational Modifications: Computational Analysis of Hsp70 Mechanisms by Exploring Conformational Landscapes and Residue Interaction Networks

  2020cites this paper
• Discovery and Optimization of Small Molecules Targeting the Protein-Protein Interaction of Heat Shock Protein 90 (Hsp90) and Cell Division Cycle 37 (Cdc37) As Orally Active Inhibitors for the treatment of colorectal cancer.

  2020cites this paper
• SUV39H1 is a New Client Protein of Hsp90 Degradated by Chaetocin as a Novel C-Terminal Inhibitor of Hsp90

  2020cites this paper
• Probing the Structural Dynamics of the Plasmodium falciparum Tunneling-Fold Enzyme 6-Pyruvoyl Tetrahydropterin Synthase to Reveal Allosteric Drug Targeting Sites

  2020cites this paper
• Impact of emerging mutations on the dynamic properties the SARS-CoV-2 main protease: an in silico investigation

  2020influential citation
• Identification of Selective Novel Hits against Plasmodium falciparum Prolyl tRNA Synthetase Active Site and a Predicted Allosteric Site Using In Silico Approaches

  2020influential citation
• Computational investigations on the dynamic binding effect of molecular tweezer CLR01 toward intrinsically disordered HIV‐1 Nef

  2020cites this paper
• Both intra and inter-domain interactions define the intrinsic dynamics and allosteric mechanism in DNMT1s

  2020cites this paper
• Allosteric action of nucleotides on Hsp90 across several time- and length scales

  2020cites this paper
• Understanding the Pyrimethamine Drug Resistance Mechanism via Combined Molecular Dynamics and Dynamic Residue Network Analysis

  2020cites this paper
• Integrated Computational Approaches and Tools for Allosteric Drug Discovery

  2020influential citation
• Heat shock protein 90 enhances the electron transfer between the FMN and heme cofactors in neuronal nitric oxide synthase

  2020cites this paper
• Hierarchical coupling between ATP hydrolysis and Hsp90’s client binding site

  2020cites this paper
• The Hsp70-Hsp90 co-chaperone Hop/Stip1 shifts the proteostatic balance from folding towards degradation

  2019cites this paper
• Identification of Novel Potential Inhibitors of Pteridine Reductase 1 in Trypanosoma brucei via Computational Structure-Based Approaches and in Vitro Inhibition Assays

  2019cites this paper
• Discorhabdin N, a South African Natural Compound, for Hsp72 and Hsc70 Allosteric Modulation: Combined Study of Molecular Modeling and Dynamic Residue Network Analysis

  2019cites this paper
• Investigation of the role of the GGMP motif of Plasmodium falciparum Hsp70-1 on the chaperone function of the protein and its interaction with a co-chaperone, PfHop

  2019cites this paper
• South African Abietane Diterpenoids and Their Analogs as Potential Antimalarials: Novel Insights from Hybrid Computational Approaches

  2019cites this paper
• Establishing Computational Approaches Towards Identifying Malarial Allosteric Modulators: A Case Study of Plasmodium falciparum Hsp70s

  2019influential citation
• Mechanism of Action of Non-Synonymous Single Nucleotide Variations Associated with α-Carbonic Anhydrase II Deficiency

  2019cites this paper
• Extracellular Hsp90α and clusterin synergistically promote breast cancer epithelial-to-mesenchymal transition and metastasis via LRP1

  2019cites this paper
• Modulation of Human Hsp90α Conformational Dynamics by Allosteric Ligand Interaction at the C-Terminal Domain

  2018cites this paper
• Dynamics revelation of conformational changes and binding modes of heat shock protein 90 induced by inhibitor associations

  2018cites this paper
• Dynamics-based community analysis and perturbation response scanning of allosteric interaction networks in the TRAP1 chaperone structures dissect molecular linkage between conformational asymmetry and sequential ATP hydrolysis.

  2018cites this paper
• Computational Methods for Efficient Sampling of Protein Landscapes and Disclosing Allosteric Regions.

  2018cites this paper
• 1 Identification of novel inhibitors of pteridine 2 reductase 1 in Trypanosoma brucei via computational 3 structure-based approaches and in vitro inhibition 4 assays 5

  2018cites this paper
• Dissecting Structure-Encoded Determinants of Allosteric Cross-Talk between Post-Translational Modification Sites in the Hsp90 Chaperones

  2018cites this paper
• Characterizing early drug resistance-related events using geometric ensembles from HIV protease dynamics

  2018cites this paper