☆ 4.8 Article

Microsecond Timescale Conformational Dynamics of a Small-Molecule Ligand within the Active Site of a Protein

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2023)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Chemistry, Physical

NMR Studies of Aromatic Ring Flips to Probe Conformational Fluctuations in Proteins

Mikael Akke et al.

Summary: Aromatic residues play an important role in the protein core, interacting tightly with surrounding side chains. The rotations, or flips, of phenylalanine and tyrosine residues are mediated by breathing motions, creating void volume around the aromatic ring. Recent advancements in NMR methods have allowed for studying the mechanisms and energetics of aromatic ring flips, which can provide valuable insights into protein dynamics.

JOURNAL OF PHYSICAL CHEMISTRY B (2023)

添加到收藏夹

Article Chemistry, Physical

Integrated Assessment of the Structure and Dynamics of Solid Proteins

Benedikt Soeldner et al.

Summary: Understanding macromolecular function, interactions, and stability requires detailed assessment of conformational ensembles. Limited by the qualitative or low abundance of solid-state nuclear magnetic resonance internuclear distance information, accurately elucidating the spatial dynamics of solid proteins at physiological temperatures is challenging. However, this study demonstrates unprecedented access to abundant proton-proton internuclear distances, enabling accurate molecular dynamics simulations and providing atomic-level spatial details of conformational dynamics in various biomolecular systems.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2023)

添加到收藏夹

Article Multidisciplinary Sciences

Visualizing protein breathing motions associated with aromatic ring flipping

Laura Marino Perez et al.

Summary: This study uncovers the structural rearrangements that occur during ring flipping of a buried tyrosine residue. The results provide insights into protein breathing motions associated with ring flipping and have implications for protein design and structure prediction.

NATURE (2022)

添加到收藏夹

Review Chemistry, Multidisciplinary

1H-Detected Biomolecular NMR under Fast Magic-Angle Spinning

Tanguy Le Marchand et al.

Summary: The development of H-1 detection and fast MAS technology has led to significant breakthroughs in solid-state NMR, improving signal intensity and resolution. The switch from traditional detection methods to H-1 enables faster analysis of high molecular weight biological components and provides successful strategies for studying protein structure and conformational dynamics.

CHEMICAL REVIEWS (2022)

添加到收藏夹

Review Chemistry, Multidisciplinary

H-1-Detected Biomolecular NMR under Fast Magic-Angle Spinning

Tanguy Le Marchand et al.

Summary: H-1-detected MAS NMR has become an efficient method for investigating biomolecular structure, dynamics, and interactions by solid-state NMR, with significant advancements in sensitivity and resolution.

CHEMICAL REVIEWS (2022)

添加到收藏夹

Article Chemistry, Physical

Understanding Conformational Entropy in Small Molecules

Lucian Chan et al.

Summary: Calculating the entropy of flexible molecules is challenging due to the exponential increase in possible conformers with molecule size. Different methods, including conformer sampling and statistical modeling, have been proposed to approximate the contribution of conformational entropy. The study suggests a high degree of correlation between torsions in most molecules, which is captured by simple models, advancing the understanding of small molecule conformational entropy.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

添加到收藏夹

Article Biochemistry & Molecular Biology

Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors

Steffen Gloeckner et al.

ACS CHEMICAL BIOLOGY (2020)

添加到收藏夹

Article Chemistry, Physical

Predicting NMR relaxation of proteins from molecular dynamics simulations with accurate methyl rotation barriers

Falk Hoffmann et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

The Active Site of a Prototypical Rigid Drug Target is Marked by Extensive Conformational Dynamics

Himanshu Singh et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Assessment of a Large Enzyme-Drug Complex by Proton-Detected Solid-State NMR Spectroscopy without Deuteration

Suresh K. Vasa et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Aromatic Ring Dynamics, Thermal Activation, and Transient Conformations of a 468 kDa Enzyme by Specific 1H-13C Labeling and Fast Magic-Angle Spinning NMR

Diego F. Gauto et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Fast Microsecond Dynamics of the Protein-Water Network in the Active Site of Human Carbonic Anhydrase II Studied by Solid-State NMR Spectroscopy

Himanshu Singh et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Mechanistic Insights into Microsecond Time-Scale Motion of Solid Proteins Using Complementary 15N and 1H Relaxation Dispersion Techniques

Petra Rovo et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

添加到收藏夹

Article Chemistry, Physical

Dynamics and Interactions of a 29 kDa Human Enzyme Studied by Solid-State NMR

Suresh K. Vasa et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

添加到收藏夹

Article Chemistry, Physical

Microsecond Time Scale Proton Rotating-Frame Relaxation under Magic Angle Spinning

Petra Rovo et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2017)

添加到收藏夹

Article Chemistry, Physical

Protein conformational dynamics studied by 15N and 1H R1ρ relaxation dispersion: Application to wild-type and G53A ubiquitin crystals

Diego F. Gauto et al.

SOLID STATE NUCLEAR MAGNETIC RESONANCE (2017)

添加到收藏夹

Article Chemistry, Medicinal

MCPB.py: A Python Based Metal Center Parameter Builder

Pengfei Li et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2016)

添加到收藏夹

Review Chemistry, Physical

NMR in drug discovery: A practical guide to identification and validation of ligands interacting with biological macromolecules

Alvar D. Gossert et al.

PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY (2016)

添加到收藏夹

Review Chemistry, Physical

Studying dynamics by magic-angle spinning solid-state NMR spectroscopy: Principles and applications to biomolecules

Paul Schanda et al.

PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY (2016)

添加到收藏夹

Article Biotechnology & Applied Microbiology

Applying thermodynamic profiling in lead finding and optimization

Gerhard Klebe

NATURE REVIEWS DRUG DISCOVERY (2015)

添加到收藏夹

Article Chemistry, Multidisciplinary

Fragment Deconstruction of Small, Potent Factor Xa Inhibitors: Exploring the Superadditivity Energetics of Fragment Linking in Protein-Ligand Complexes

Marc Nazare et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2012)

添加到收藏夹

Article Chemistry, Multidisciplinary

Comparison of Solid-State Dipolar Couplings and Solution Relaxation Data Provides Insight into Protein Backbone Dynamics

Veniamin Chevelkov et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

添加到收藏夹

Article Multidisciplinary Sciences

Ribosome dynamics and tRNA movement by time-resolved electron cryomicroscopy

Niels Fischer et al.

NATURE (2010)

添加到收藏夹

Article Biochemistry & Molecular Biology

Apo-Human Carbonic Anhydrase II Revisited: Implications of the Loss of a Metal in Protein Structure, Stability, and Solvent Network

Balendu Sankara Avvaru et al.

BIOCHEMISTRY (2009)

添加到收藏夹

Article Multidisciplinary Sciences

Ligand configurational entropy and protein binding

Chia-en A. Chang et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2007)

添加到收藏夹

Article Chemistry, Multidisciplinary

Thermodynamic inhibition profile of a cyclopentyl and a cyclohexyl derivative towards thrombin: The same but for different reasons

Christof Gerlach et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2007)

添加到收藏夹

Article Chemistry, Multidisciplinary

The paradoxical thermodynamic basis for the interaction of ethylene glycol, glycine, and sarcosine chains with bovine carbonic anhydrase II: An unexpected manifestation of enthalpy/entropy compensation

VM Krishnamurthy et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)

添加到收藏夹

Article Chemistry, Multidisciplinary

The Paradoxical Thermodynamic Basis for the Interaction of Ethylene Glycol, Glycine, and Sarcosine Chains with Bovine Carbonic Anhydrase II: An Unexpected Manifestation of Enthalpy/Entropy Compensation

Vijay M. Krishnamurthy et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)

添加到收藏夹

Review Chemistry, Multidisciplinary

NMR characterization of the dynamics of biomacromolecules

AG Palmer

CHEMICAL REVIEWS (2004)

添加到收藏夹

Article Biochemistry & Molecular Biology

The consequences of translational and rotational entropy lost by small molecules on binding to proteins

CW Murray et al.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2002)

添加到收藏夹

Article Multidisciplinary Sciences

Combinatorial computational method gives new picomolar ligands for a known enzyme

BA Grzybowski et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2002)

添加到收藏夹

Review Chemistry, Physical

Isotope-filtered NMR methods for the study of biomolecular structure and interactions

AL Breeze

PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY (2000)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.