skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Water Networks Repopulate Protein?Ligand Interfaces with Temperature

Journal Article · · Angew. Chem. Int. Ed.

Research Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Organization:
DOE - Office Of Science; DOE - BASIC ENERGY SCIENCES
OSTI ID:
1900847
Journal Information:
Angew. Chem. Int. Ed., Vol. 61, Issue (31)
Country of Publication:
United States
Language:
ENGLISH

References (53)

Water Determines the Structure and Dynamics of Proteins journal April 2016
Molecular Recognition in Chemical and Biological Systems journal January 2015
Molekulare Erkennung in chemischen und biologischen Systemen journal February 2015
Water in protein hydration and ligand recognition journal August 2019
Water Networks Can Determine the Affinity of Ligand Binding to Proteins journal September 2019
Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors journal March 2014
Roles for Ordered and Bulk Solvent in Ligand Recognition and Docking in Two Related Cavities journal July 2013
Ligand design by targeting a binding site water journal January 2021
Energetics of Displacing Water Molecules from Protein Binding Sites: Consequences for Ligand Optimization journal October 2009
The Roles of Water in the Protein Matrix: A Largely Untapped Resource for Drug Discovery journal May 2017
The Role of Water Molecules in Computational Drug Design journal January 2010
Testing inhomogeneous solvation theory in structure-based ligand discovery journal July 2017
Water, water, everywhere… It's time to stop and think journal July 2016
Analysis of Ligand-Bound Water Molecules in High-Resolution Crystal Structures of Protein−Ligand Complexes journal January 2007
Ligand Binding Stepwise Disrupts Water Network in Thrombin: Enthalpic and Entropic Changes Reveal Classical Hydrophobic Effect journal June 2012
Macromolecular room temperature crystallography journal January 2021
'Cool' crystals: macromolecular cryocrystallography and radiation damage journal October 2003
Solvent mobility and the protein 'glass' transition journal January 2000
Cryo-cooling in macromolecular crystallography: advantages, disadvantages and optimization journal January 1999
One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites journal June 2015
The ‘glass transition’ in protein dynamics: what it is, why it occurs, and how to exploit it journal September 2003
On the nature of a glassy state of matter in a hydrated protein: Relation to protein function journal September 2001
A unified model of protein dynamics journal February 2009
Protein folding is slaved to solvent motions journal October 2006
Protein conformational entropy is not slaved to water journal October 2020
Slow Dynamics around a Protein and Its Coupling to Solvent journal May 2018
Dynamics of Biological Macromolecules: Not a Simple Slaving by Hydration Water journal April 2010
Coincidence of Dynamical Transitions in a Soluble Protein and Its Hydration Water:  Direct Measurements by Neutron Scattering and MD Simulations journal April 2008
High-resolution structures of the M2 channel from influenza A virus reveal dynamic pathways for proton stabilization and transduction journal November 2015
Flooding Enzymes: Quantifying the Contributions of Interstitial Water and Cavity Shape to Ligand Binding Using Extended Linear Response Free Energy Calculations journal September 2013
Crystal Cryocooling Distorts Conformational Heterogeneity in a Model Michaelis Complex of DHFR journal June 2014
Targeting the dynamic HSP90 complex in cancer journal August 2010
The Right Tool for the Job: An Overview of Hsp90 Inhibitors book January 2020
Combining Solvent Thermodynamic Profiles with Functionality Maps of the Hsp90 Binding Site to Predict the Displacement of Water Molecules journal October 2013
Structure-guided design of an Hsp90β N-terminal isoform-selective inhibitor journal January 2018
EC144, a Synthetic Inhibitor of Heat Shock Protein 90, Blocks Innate and Adaptive Immune Responses in Models of Inflammation and Autoimmunity journal December 2010
Heat Shock Protein 90: Inhibitors in Clinical Trials journal January 2010
Accessing protein conformational ensembles using room-temperature X-ray crystallography journal September 2011
Temperature artifacts in protein structures bias ligand-binding predictions journal January 2021
Automated electron-density sampling reveals widespread conformational polymorphism in proteins: Electron-density Sampling Detects Hidden Ensembles journal May 2010
Understanding ligand-based modulation of the Hsp90 molecular chaperone dynamics at atomic resolution journal June 2008
EC144 Is a Potent Inhibitor of the Heat Shock Protein 90 journal August 2012
A new era of synchrotron-enabled macromolecular crystallography journal May 2021
Water‐Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase journal March 2017
Water‐Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase journal March 2017
Biomolecular cryocrystallography: Structural changes during flash-cooling journal March 2004
A relationship between protein stability and protein function. journal January 1995
Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery journal May 2014
Advances in the Treatment of Explicit Water Molecules in Docking and Binding Free Energy Calculations journal January 2020
Incorporating replacement free energy of binding-site waters in molecular docking journal February 2014
Prediction of Ordered Water Molecules in Protein Binding Sites from Molecular Dynamics Simulations: The Impact of Ligand Binding on Hydration Networks journal January 2018
Unleashing the full potential of Hsp90 inhibitors as cancer therapeutics through simultaneous inactivation of Hsp90, Grp94, and TRAP1 journal January 2020
Docking Screens for Novel Ligands Conferring New Biology: Miniperspective journal March 2016

Similar Records

Related Subjects