Computational insights for the discovery of non-ATP competitive inhibitors of MAP kinases (Q33593739)

28 July 2017

title

Computational insights for the discovery of non-ATP competitive inhibitors of MAP kinases (English)

1 reference

28 July 2017

Michael J Schnieders

1

1 reference

28 July 2017

Tamer S Kaoud

2

1 reference

28 July 2017

Chunli Yan

3

1 reference

28 July 2017

Kevin N Dalby

4

1 reference

28 July 2017

Pengyu Ren

5

1 reference

28 July 2017

publication date

1 January 2012

1 reference

Current Pharmaceutical Design

28 July 2017

published in

1 reference

28 July 2017

volume

18

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28 July 2017

issue

9

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28 July 2017

page(s)

1173-1185

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Polarizable Atomic Multipole Solutes in a Generalized Kirkwood Continuum

28 July 2017

cites work

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21 June 2018

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Current status of the AMOEBA polarizable force field

21 June 2018

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Large conformational changes in proteins: signaling and other functions

21 June 2018

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21 June 2018

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Synthesis and optimization of thiadiazole derivatives as a novel class of substrate competitive c-Jun N-terminal kinase inhibitors

21 June 2018

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Rapid equilibrium sampling initiated from nonequilibrium data

21 June 2018

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Structure-activity relationship (SAR) studies of 3-(2-amino-ethyl)-5-(4-ethoxy-benzylidene)-thiazolidine-2,4-dione: development of potential substrate-specific ERK1/2 inhibitors.

21 June 2018

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Polarizable atomic multipole X-ray refinement: application to peptide crystals

21 June 2018

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p38α MAP Kinase C-Terminal Domain Binding Pocket Characterized by Crystallographic and Computational Analyses

21 June 2018

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Trypsin-ligand binding free energies from explicit and implicit solvent simulations with polarizable potential

21 June 2018

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21 June 2018

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21 June 2018

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21 June 2018

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21 June 2018

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21 June 2018

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21 June 2018

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21 June 2018

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21 June 2018

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21 June 2018

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Constitutive activity of JNK2 alpha2 is dependent on a unique mechanism of MAPK activation

21 June 2018

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Identification of a new JNK inhibitor targeting the JNK-JIP interaction site

21 June 2018

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Isolation of intrinsically active (MEK-independent) variants of the ERK family of mitogen-activated protein (MAP) kinases

21 June 2018

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The crystal structure of JNK2 reveals conformational flexibility in the MAP kinase insert and indicates its involvement in the regulation of catalytic activity

21 June 2018

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An electrostatic network and long-range regulation of Src kinases

21 June 2018

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Substrate discrimination among mitogen-activated protein kinases through distinct docking sequence motifs

21 June 2018

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Calculation of protein-ligand binding free energy by using a polarizable potential

21 June 2018

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21 June 2018

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21 June 2018

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Unique MAP Kinase binding sites

21 June 2018

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Version 1.2 of the Crystallography and NMR system

21 June 2018

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A novel lipid binding site formed by the MAP kinase insert in p38 alpha

21 June 2018

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The selectivity of protein kinase inhibitors: a further update

21 June 2018

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Crystallographic R factor refinement by molecular dynamics

21 June 2018

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Expanding the repertoire of an ERK2 recruitment site: cysteine footprinting identifies the D-recruitment site as a mediator of Ets-1 binding.

21 June 2018

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21 June 2018

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Polarizable atomic multipole solutes in a Poisson-Boltzmann continuum

21 June 2018

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21 June 2018

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21 June 2018

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21 June 2018

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21 June 2018

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21 June 2018

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21 June 2018

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Characterization of ATP-independent ERK inhibitors identified through in silico analysis of the active ERK2 structure

21 June 2018

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Rational design of inhibitors that bind to inactive kinase conformations

21 June 2018

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21 June 2018

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The Ste5 scaffold allosterically modulates signaling output of the yeast mating pathway.

21 June 2018

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Identification of novel extracellular signal-regulated kinase docking domain inhibitors.

21 June 2018

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A small molecule-kinase interaction map for clinical kinase inhibitors

21 June 2018

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21 June 2018

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Discovery and characterization of a substrate selective p38alpha inhibitor

21 June 2018

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Towards an accurate representation of electrostatics in classical force fields: efficient implementation of multipolar interactions in biomolecular simulations

21 June 2018

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21 June 2018

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The many roles of computation in drug discovery

21 June 2018

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Protein kinase inhibitors: insights into drug design from structure.

21 June 2018

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21 June 2018

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21 June 2018

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Extracellular signal-regulated kinase 2 is necessary for mesoderm differentiation

21 June 2018

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Signalling specificity of Ser/Thr protein kinases through docking-site-mediated interactions

21 June 2018

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21 June 2018

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Escaping free-energy minima

21 June 2018

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Crystal structures of the kinase domain of c-Abl in complex with the small molecule inhibitors PD173955 and imatinib (STI-571)

21 June 2018

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The conformational plasticity of protein kinases

21 June 2018

1 reference

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Inhibition of p38 MAP kinase by utilizing a novel allosteric binding site

21 June 2018

1 reference

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Identification of novel point mutations in ERK2 that selectively disrupt binding to MEK1

21 June 2018

1 reference

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Specificity determinants in MAPK signaling to transcription factors

21 June 2018

1 reference

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Mitogen-activated protein (MAP) kinase pathways: regulation and physiological functions

21 June 2018

1 reference

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Structural mechanism for STI-571 inhibition of abelson tyrosine kinase

21 June 2018

1 reference

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21 June 2018

The Protein Data Bank

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Defective thymocyte maturation in p44 MAP kinase (Erk 1) knockout mice

21 June 2018

1 reference

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Crystallography & NMR System: A New Software Suite for Macromolecular Structure Determination

21 June 2018

1 reference

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Crystal structure of JNK3: a kinase implicated in neuronal apoptosis

21 June 2018

1 reference

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Activation mechanism of the MAP kinase ERK2 by dual phosphorylation

21 June 2018

1 reference

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Biased probability Monte Carlo conformational searches and electrostatic calculations for peptides and proteins

21 June 2018

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Atomic structure of the MAP kinase ERK2 at 2.3 A resolution

21 June 2018

1 reference

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CLUSTAL W: improving the sensitivity of progressive multiple sequence alignment through sequence weighting, position-specific gap penalties and weight matrix choice

21 June 2018

1 reference

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The protein kinase family: conserved features and deduced phylogeny of the catalytic domains

21 June 2018

1 reference

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Atomistic view of the conformational activation of Src kinase using the string method with swarms-of-trajectories

21 June 2018

1 reference

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Simultaneous escaping of explicit and hidden free energy barriers: application of the orthogonal space random walk strategy in generalized ensemble based conformational sampling.

30 October 2018

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Design, synthesis, and structure-activity relationship of substrate competitive, selective, and in vivo active triazole and thiadiazole inhibitors of the c-Jun N-terminal kinase

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016787

Identification of small-molecule inhibitors of the JIP-JNK interaction.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016787

Protein kinase activation loop autophosphorylation in cis: overcoming a Catch-22 situation

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016787

The anti-apoptotic protein PEA-15 is a tight binding inhibitor of ERK1 and ERK2, which blocks docking interactions at the D-recruitment site.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016787

Diverse, high-quality test set for the validation of protein-ligand docking performance.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016787

High-resolution diffracting crystals of intrinsically active p38alpha MAP kinase: a case study for low-throughput approaches.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016787

Properties and regulation of a transiently assembled ERK2.Ets-1 signaling complex.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016787

Multiple activation mechanisms of p38alpha mitogen-activated protein kinase

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016787

NMR characterization of kinase p38 dynamics in free and ligand-bound forms

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016787

Proximity-induced catalysis by the protein kinase ERK2.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016787

Computing time scales from reaction coordinates by milestoning.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016787

PEA-15 binding to ERK1/2 MAPKs is required for its modulation of integrin activation

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016787

Comparative evaluation of 11 scoring functions for molecular docking

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016787

Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016787

Anatomy of a structural pathway for activation of the catalytic domain of Src kinase Hck

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016787

Differential expression and activation of p38 mitogen-activated protein kinase alpha, beta, gamma, and delta in inflammatory cell lineages

30 October 2018

1 reference

12 December 2020

Docking interactions induce exposure of activation loop in the MAP kinase ERK2

1 reference

12 December 2020

Computational sampling of a cryptic drug binding site in a protein receptor: explicit solvent molecular dynamics and inhibitor docking to p38 MAP kinase

1 reference

12 December 2020

Practically Efficient QM/MM Alchemical Free Energy Simulations: The Orthogonal Space Random Walk Strategy

1 reference

12 December 2020

10.2174/138161212799436368

Identifiers

DOI

1 reference

28 July 2017

1 reference

28 July 2017

1 reference