Current NMR Techniques for Structure-Based Drug Discovery

Protein 19F-labeling using transglutaminase for the NMR study of intermolecular interactions

(2017) Yoshikazu Hattori et al.   JOURNAL OF BIOMOLECULAR NMR

Site-selective 13C labeling of proteins using erythrose

(2017) Ulrich Weininger   JOURNAL OF BIOMOLECULAR NMR

USP7 small-molecule inhibitors interfere with ubiquitin binding

(2017) Lorna Kategaya et al.   NATURE

The allosteric inhibitor ABL001 enables dual targeting of BCR–ABL1

(2017) Andrew A. Wylie et al.   NATURE

Allosteric sensitization of proapoptotic BAX

(2017) Jonathan R Pritz et al.   Nature Chemical Biology

From basic apoptosis discoveries to advanced selective BCL-2 family inhibitors

(2017) Avi Ashkenazi et al.   NATURE REVIEWS DRUG DISCOVERY

Protein-Observed Fluorine NMR Is a Complementary Ligand Discovery Method to 1H CPMG Ligand-Observed NMR

(2016) Andrew K. Urick et al.   ACS Chemical Biology

Fluorine nuclear magnetic resonance-based assay in living mammalian cells

(2016) Marina Veronesi et al.   ANALYTICAL BIOCHEMISTRY

Highly efficient residue-selective labeling with isotope-labeled Ile, Leu, and Val using a new auxotrophic E. coli strain

(2016) Yohei Miyanoiri et al.   JOURNAL OF BIOMOLECULAR NMR

Fragment-Linking Approach Using 19F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of β-Secretase

(2016) John B. Jordan et al.   JOURNAL OF MEDICINAL CHEMISTRY

NMRmix: A Tool for the Optimization of Compound Mixtures in 1D 1H NMR Ligand Affinity Screens

(2016) Jaime L. Stark et al.   JOURNAL OF PROTEOME RESEARCH

Sensitive NMR Approach for Determining the Binding Mode of Tightly Binding Ligand Molecules to Protein Targets

(2016) Wan-Na Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

NMR-Based Determination of the 3D Structure of the Ligand–Protein Interaction Site without Protein Resonance Assignment

(2016) Julien Orts et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Process of Fragment-Based Lead Discovery—A Perspective from NMR

(2016) Rongsheng Ma et al.   MOLECULES

Protein-observed 19F-NMR for fragment screening, affinity quantification and druggability assessment

(2016) Clifford T Gee et al.   Nature Protocols

Fluorine-19 NMR and computational quantification of isoflurane binding to the voltage-gated sodium channel NaChBac

(2016) Monica N. Kinde et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

(2016) Alvar D. Gossert et al.   PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY

Quantitative analysis of protein–ligand interactions by NMR

(2016) Ayako Furukawa et al.   PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY

Systematic Targeting of Protein–Protein Interactions

(2016) Ashley E. Modell et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

A Combination of Spin Diffusion Methods for the Determination of Protein-Ligand Complex Structural Ensembles

(2015) Jens Pilger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Alternative modulation of protein–protein interactions by small molecules

(2015) Gerhard Fischer et al.   CURRENT OPINION IN BIOTECHNOLOGY

Methyl-specific isotopic labeling: a molecular tool box for solution NMR studies of large proteins

(2015) Rime Kerfah et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

High-Throughput Screening by Nuclear Magnetic Resonance (HTS by NMR) for the Identification of PPIs Antagonists

(2015) Bainan Wu et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Targeting intrinsically disordered proteins in rational drug discovery

(2015) Susmitha Ambadipudi et al.   Expert Opinion on Drug Discovery

Structure-Based Development of a Protein–Protein Interaction Inhibitor Targeting Tumor Necrosis Factor Receptor-Associated Factor 6

(2015) Jun Moriya et al.   JOURNAL OF MEDICINAL CHEMISTRY

Protein-Observed Fluorine NMR: A Bioorthogonal Approach for Small Molecule Discovery

(2015) Keith E. Arntson et al.   JOURNAL OF MEDICINAL CHEMISTRY

Using 19F NMR to Probe Biological Interactions of Proteins and Peptides

(2014) E. Neil G. Marsh et al.   ACS Chemical Biology

Structure-Based Approach To Improve a Small-Molecule Inhibitor by the Use of a Competitive Peptide Ligand

(2014) Katsuki Ono et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Functional Dynamics of Deuterated β2-Adrenergic Receptor in Lipid Bilayers Revealed by NMR Spectroscopy

(2014) Yutaka Kofuku et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Strategies for Protein NMR in Escherichia coli

(2014) Guohua Xu et al.   BIOCHEMISTRY

Hot spot-based design of small-molecule inhibitors for protein–protein interactions

(2014) Wenxing Guo et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

NMR-Based Approaches for the Identification and Optimization of Inhibitors of Protein–Protein Interactions

(2014) Elisa Barile et al.   CHEMICAL REVIEWS

Small-Molecule Inhibitors of Protein-Protein Interactions: Progressing toward the Reality

(2014) Michelle R. Arkin et al.   CHEMISTRY & BIOLOGY

Latest approaches for efficient protein production in drug discovery

(2014) Toshihiko Sugiki et al.   Expert Opinion on Drug Discovery

Scrambling free combinatorial labeling of alanine-β, isoleucine-δ1, leucine-proS and valine-proS methyl groups for the detection of long range NOEs

(2014) Rime Kerfah et al.   JOURNAL OF BIOMOLECULAR NMR

Utilization of paramagnetic relaxation enhancements for high-resolution NMR structure determination of a soluble loop-rich protein with sparse NOE distance restraints

(2014) Kyoko Furuita et al.   JOURNAL OF BIOMOLECULAR NMR

Rational Design of Topographical Helix Mimics as Potent Inhibitors of Protein–Protein Interactions

(2014) Brooke Bullock Lao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Allosteric enhancement of MAP kinase p38α's activity and substrate selectivity by docking interactions

(2014) Yuji Tokunaga et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

19F NMR spectroscopy monitors ligand binding to recombinantly fluorine-labelled b′x from human protein disulphide isomerase (hPDI)

(2014) Rose Curtis-Marof et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

NMR approaches in structure-based lead discovery: Recent developments and new frontiers for targeting multi-protein complexes

(2014) David M. Dias et al.   PROGRESS IN BIOPHYSICS & MOLECULAR BIOLOGY

NMR approaches for structural analysis of multidomain proteins and complexes in solution

(2014) Christoph Göbl et al.   PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY

NMR-based analysis of protein–ligand interactions

(2013) Olivier Cala et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

LEGO-NMR Spectroscopy: A Method to Visualize Individual Subunits in Large Heteromeric Complexes

(2013) Markus Mund et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Dissociation Kinetics of a Binary Complex in Solution by Protein Displacement

(2013) Helene Launay et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Exploring the role of receptor flexibility in structure-based drug discovery

(2013) Ferran Feixas et al.   BIOPHYSICAL CHEMISTRY

19F NMR Spectroscopy as a Probe of Cytoplasmic Viscosity and Weak Protein Interactions in Living Cells

(2013) Yansheng Ye et al.   CHEMISTRY-A EUROPEAN JOURNAL

Design and Generation of Highly Diverse Fluorinated Fragment Libraries and their Efficient Screening with Improved19F NMR Methodology

(2013) Anna Vulpetti et al.   ChemMedChem

Identification of the Binding Site of an Allosteric Ligand Using STD-NMR, Docking, and CORCEMA-ST Calculations

(2013) Wei Zhang et al.   ChemMedChem

The application of paramagnetic lanthanoid ions in NMR spectroscopy on proteins

(2013) Wei-Min Liu et al.   COORDINATION CHEMISTRY REVIEWS

Recent applications of isotopic labeling for protein NMR in drug discovery

(2013) Hidekazu Hiroaki   Expert Opinion on Drug Discovery

Differential isotope-labeling for Leu and Val residues in a protein by E. coli cellular expression using stereo-specifically methyl labeled amino acids

(2013) Yohei Miyanoiri et al.   JOURNAL OF BIOMOLECULAR NMR

Selectively dispersed isotope labeling for protein structure determination by magic angle spinning NMR

(2013) Matthew T. Eddy et al.   JOURNAL OF BIOMOLECULAR NMR

Rapid Identification of Ligand-Binding Sites by Using an Assignment-Free NMR Approach

(2013) Yuya Kodama et al.   JOURNAL OF MEDICINAL CHEMISTRY

Profiling the Dynamic Interfaces of Fluorinated Transcription Complexes for Ligand Discovery and Characterization

(2012) William C. Pomerantz et al.   ACS Chemical Biology

Simple and inexpensive incorporation of 19F-Tryptophan for protein NMR spectroscopy

(2012) Peter B. Crowley et al.   CHEMICAL COMMUNICATIONS

Fluorine local environment: from screening to drug design

(2012) Anna Vulpetti et al.   DRUG DISCOVERY TODAY

Utilization of lysine 13C-methylation NMR for protein–protein interaction studies

(2012) Yoshikazu Hattori et al.   JOURNAL OF BIOMOLECULAR NMR

Segmental isotopic labeling of a 140 kDa dimeric multi-domain protein CheA from Escherichia coli by expressed protein ligation and protein trans-splicing

(2012) Yuichi Minato et al.   JOURNAL OF BIOMOLECULAR NMR

Convenient method for resolving degeneracies due to symmetry of the magnetic susceptibility tensor and its application to pseudo contact shift-based protein–protein complex structure determination

(2012) Yoshihiro Kobashigawa et al.   JOURNAL OF BIOMOLECULAR NMR

Boosting the Sensitivity of Ligand–Protein Screening by NMR of Long-Lived States

(2012) Nicola Salvi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Technical and practical aspects of 19F NMR-based screening: toward sensitive high-throughput screening with rapid deconvolution

(2012) Claudio Dalvit et al.   MAGNETIC RESONANCE IN CHEMISTRY

Recent developments and applications of saturation transfer difference nuclear magnetic resonance (STD NMR) spectroscopy

(2012) Jane L. Wagstaff et al.   Molecular BioSystems

An Economical Method for Production of 2H,13CH3-Threonine for Solution NMR Studies of Large Protein Complexes: Application to the 670 kDa Proteasome

(2012) Algirdas Velyvis et al.   PLoS One

Structural biology and drug discovery for protein–protein interactions

(2012) Harry Jubb et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

An optimized isotopic labelling strategy of isoleucine-γ2methyl groups for solution NMR studies of high molecular weight proteins

(2011) Isabel Ayala et al.   CHEMICAL COMMUNICATIONS

Applications of saturation transfer difference NMR in biological systems

(2011) Anirban Bhunia et al.   DRUG DISCOVERY TODAY

Understanding solution-state noncovalent interactions between xenobiotics and natural organic matter using 19F/1H heteronuclear saturation transfer difference nuclear magnetic resonance spectroscopy

(2011) James G. Longstaffe et al.   ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY

Incorporation of15N-Labeled Ammonia into Glutamine Amide Groups by Protein-Glutaminase and Analysis of the Reactivity for α-Lactalbumin

(2011) Noriko Miwa et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

Multiplet-filtered and gradient-selected zero-quantum TROSY experiments for 13C1H3 methyl groups in proteins

(2011) Michelle L. Gill et al.   JOURNAL OF BIOMOLECULAR NMR

An NMR-based scoring function improves the accuracy of binding pose predictions by docking by two orders of magnitude

(2011) Julien Orts et al.   JOURNAL OF BIOMOLECULAR NMR

An NMR strategy for fragment-based ligand screening utilizing a paramagnetic lanthanide probe

(2011) Tomohide Saio et al.   JOURNAL OF BIOMOLECULAR NMR

Fragment Based Drug Discovery: Practical Implementation Based on 19F NMR Spectroscopy

(2011) John B. Jordan et al.   JOURNAL OF MEDICINAL CHEMISTRY

Site-Directed Methyl Group Labeling as an NMR Probe of Structure and Dynamics in Supramolecular Protein Systems: Applications to the Proteasome and to the ClpP Protease

(2011) Tomasz L. Religa et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Autoinhibition and phosphorylation-induced activation mechanisms of human cancer and autoimmune disease-related E3 protein Cbl-b

(2011) Y. Kobashigawa et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Stereospecific Isotopic Labeling of Methyl Groups for NMR Spectroscopic Studies of High-Molecular-Weight Proteins

(2010) Pierre Gans et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Principles of early drug discovery

(2010) JP Hughes et al.   BRITISH JOURNAL OF PHARMACOLOGY

NMR-Based Design and Evaluation of Novel Bidentate Inhibitors of the Protein Tyrosine Phosphatase YopH

(2010) Marilisa Leone et al.   Chemical Biology & Drug Design

Precise structural determination of weakly binding peptides by utilizing dihedral angle constraints

(2010) Yumiko Mizukoshi et al.   JOURNAL OF BIOMOLECULAR NMR

CACA-TOCSY with alternate 13C–12C labeling: a 13Cα direct detection experiment for mainchain resonance assignment, dihedral angle information, and amino acid type identification

(2010) Koh Takeuchi et al.   JOURNAL OF BIOMOLECULAR NMR

Amino acid selective unlabeling for sequence specific resonance assignments in proteins

(2010) B. Krishnarjuna et al.   JOURNAL OF BIOMOLECULAR NMR

Binding or Bending: Distinction of Allosteric Abl Kinase Agonists from Antagonists by an NMR-Based Conformational Assay

(2010) Wolfgang Jahnke et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Site-Directed Spin-Labeling of Nucleic Acids by Click Chemistry: Detection of Abasic Sites in Duplex DNA by EPR Spectroscopy

(2010) Ulla Jakobsen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ligand-specific regulation of the extracellular surface of a G-protein-coupled receptor

(2010) Michael P. Bokoch et al.   NATURE

Segmental isotopic labeling of multi-domain and fusion proteins by protein trans-splicing in vivo and in vitro

(2010) Mikko Muona et al.   Nature Protocols

Paramagnetic tagging for protein structure and dynamics analysis

(2010) Peter H.J. Keizers et al.   PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY

Expansion of the genetic code: Site-directed p-fluoro-phenylalanine incorporation in Escherichia coli

(2010) Rolf Furter   PROTEIN SCIENCE

Structural and Interaction Analysis of Glycoprotein VI-binding Peptide Selected from a Phage Display Library

(2009) Kozue Kato-Takagaki et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

An efficient protocol for the complete incorporation of methyl-protonated alanine in perdeuterated protein

(2009) Isabel Ayala et al.   JOURNAL OF BIOMOLECULAR NMR

Attachment of an NMR-invisible solubility enhancement tag using a sortase-mediated protein ligation method

(2009) Yoshihiro Kobashigawa et al.   JOURNAL OF BIOMOLECULAR NMR

Two-point anchoring of a lanthanide-binding peptide to a target protein enhances the paramagnetic anisotropic effect

(2009) Tomohide Saio et al.   JOURNAL OF BIOMOLECULAR NMR

Site-specific labeling of proteins with NMR-active unnatural amino acids

(2009) David H. Jones et al.   JOURNAL OF BIOMOLECULAR NMR

Methyl groups as probes of supra-molecular structure, dynamics and function

(2009) Amy M. Ruschak et al.   JOURNAL OF BIOMOLECULAR NMR

STD-DOSY: A new NMR method to analyze multi-component enzyme/substrate systems

(2009) Markus Kramer et al.   JOURNAL OF MAGNETIC RESONANCE

A Mutagenesis-Free Approach to Assignment of19F NMR Resonances in Biosynthetically Labeled Proteins

(2009) Julianne L. Kitevski-LeBlanc et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Design and NMR-Based Screening of LEF, a Library of Chemical Fragments with Different Local Environment of Fluorine

(2009) Anna Vulpetti et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Protein19F NMR inEscherichia coli

(2009) Conggang Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Detection of protein–ligand interactions by NMR using reductive methylation of lysine residues

(2008) Sherwin J. Abraham et al.   JOURNAL OF BIOMOLECULAR NMR

Amino Acid Selective Cross-Saturation Method for Identification of Proximal Residue Pairs in a Protein−Protein Complex

(2008) Shunsuke Igarashi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Better Tag Remains Unseen

(2008) Florian G. Durst et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

In vivoIncorporation of Unnatural Amino Acids to Probe Structure, Dynamics, and Ligand Binding in a Large Protein by Nuclear Magnetic Resonance Spectroscopy

(2008) Susan E. Cellitti et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

SALMON: Solvent Accessibility, Ligand binding, and Mapping of ligand Orientation by NMR Spectroscopy

(2007) Christian Ludwig et al.   JOURNAL OF MEDICINAL CHEMISTRY