Binding Modes of Small‐Molecule Inhibitors to the EED Pocket of PRC2

Computational Alanine Scanning with Interaction Entropy for Protein–Ligand Binding Free Energies

(2018) Xiao Liu et al.   Journal of Chemical Theory and Computation

Enhancer of zeste homolog 2 (EZH2) inhibitors

(2018) Nitya Gulati et al.   LEUKEMIA & LYMPHOMA

Residue-specific free energy analysis in ligand bindings to JAK2

(2018) Yifan Zhou et al.   MOLECULAR PHYSICS

Subtractive Genomics, Molecular Docking and Molecular Dynamics Simulation Revealed LpxC as a Potential Drug Target Against Multi-Drug Resistant Klebsiella pneumoniae

(2018) Sajjad Ahmad et al.   Interdisciplinary Sciences-Computational Life Sciences

EZH2 inhibitors: a patent review (2014-2016)

(2017) Giulia Stazi et al.   EXPERT OPINION ON THERAPEUTIC PATENTS

Structure, mechanism, and regulation of polycomb repressive complex 2

(2017) Lindsay E. Moritz et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Interaction Entropy for Computational Alanine Scanning

(2017) Yuna Yan et al.   Journal of Chemical Information and Modeling

Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy

(2017) Ying Huang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure-Guided Design of EED Binders Allosterically Inhibiting the Epigenetic Polycomb Repressive Complex 2 (PRC2) Methyltransferase

(2017) Andreas Lingel et al.   JOURNAL OF MEDICINAL CHEMISTRY

An allosteric PRC2 inhibitor targeting the H3K27me3 binding pocket of EED

(2017) Wei Qi et al.   Nature Chemical Biology

The EED protein–protein interaction inhibitor A-395 inactivates the PRC2 complex

(2017) Yupeng He et al.   Nature Chemical Biology

Mechanisms Regulating PRC2 Recruitment and Enzymatic Activity

(2017) Daniel Holoch et al.   TRENDS IN BIOCHEMICAL SCIENCES

Discovery of Peptidomimetic Ligands of EED as Allosteric Inhibitors of PRC2

(2017) Kimberly D. Barnash et al.   ACS Combinatorial Science

Interaction entropy for computational alanine scanning in protein-protein binding

(2017) Linqiong Qiu et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Identification of Strategic Residues at the Interface of Antigen–Antibody Interactions by In Silico Mutagenesis

(2017) Lu Xin et al.   Interdisciplinary Sciences-Computational Life Sciences

Discovery and Molecular Basis of a Diverse Set of Polycomb Repressive Complex 2 Inhibitors Recognition by EED

(2017) Ling Li et al.   PLoS One

Identification of (R)-N-((4-Methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-methyl-1-(1-(1-(2,2,2-trifluoroethyl)piperidin-4-yl)ethyl)-1H-indole-3-carboxamide (CPI-1205), a Potent and Selective Inhibitor of Histone Methyltransferase EZH2, Suitable for Phase I Clinical Trials for B-Cell Lymphomas

(2016) Rishi G. Vaswani et al.   JOURNAL OF MEDICINAL CHEMISTRY

Interaction Entropy: A New Paradigm for Highly Efficient and Reliable Computation of Protein–Ligand Binding Free Energy

(2016) Lili Duan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Targeting EZH2 in cancer

(2016) Kimberly H Kim et al.   NATURE MEDICINE

Assessing the performance of the MM/PBSA and MM/GBSA methods. 6. Capability to predict protein–protein binding free energies and re-rank binding poses generated by protein–protein docking

(2016) Fu Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Polycomb repressive complex 2 structure with inhibitor reveals a mechanism of activation and drug resistance

(2016) Alexei Brooun et al.   Nature Communications

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

Jarid2 Methylation via the PRC2 Complex Regulates H3K27me3 Deposition during Cell Differentiation

(2015) Serena Sanulli et al.   MOLECULAR CELL

Development of secondary mutations in wild-type and mutant EZH2 alleles cooperates to confer resistance to EZH2 inhibitors

(2015) V Gibaja et al.   ONCOGENE

Acquisition of a single EZH2 D1 domain mutation confers acquired resistance to EZH2-targeted inhibitors

(2015) Theresa Baker et al.   Oncotarget

EZH2: biology, disease and structure-based drug discovery

(2013) Jin-zhi Tan et al.   ACTA PHARMACOLOGICA SINICA

Computational Alanine Scanning Mutagenesis: MM-PBSA vs TI

(2013) Sílvia A. Martins et al.   Journal of Chemical Theory and Computation

Targeted disruption of the EZH2–EED complex inhibits EZH2-dependent cancer

(2013) Woojin Kim et al.   Nature Chemical Biology

A687V EZH2 is a gain-of-function mutation found in lymphoma patients

(2012) Christina R. Majer et al.   FEBS LETTERS

EZH2 Methyltransferase and H3K27 Methylation in Breast Cancer

(2012) Kyung Hyun Yoo et al.   International Journal of Biological Sciences

Effect of atomic charge, solvation, entropy, and ligand protonation state on MM-PB(GB)SA binding energies of HIV protease

(2012) Daniel P. Oehme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

EZH2 inhibition as a therapeutic strategy for lymphoma with EZH2-activating mutations

(2012) Michael T. McCabe et al.   NATURE

Mutation of A677 in histone methyltransferase EZH2 in human B-cell lymphoma promotes hypertrimethylation of histone H3 on lysine 27 (H3K27)

(2012) M. T. McCabe et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Polycomb repressive complex 2 is required for MLL-AF9 leukemia

(2012) T. Neff et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Aberrations of EZH2 in Cancer

(2011) A. Chase et al.   CLINICAL CANCER RESEARCH

The Polycomb complex PRC2 and its mark in life

(2011) Raphaël Margueron et al.   NATURE

Somatic mutations at EZH2 Y641 act dominantly through a mechanism of selectively altered PRC2 catalytic activity, to increase H3K27 trimethylation

(2010) D. B. Yap et al.   BLOOD

Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations

(2010) Tingjun Hou et al.   Journal of Chemical Information and Modeling

Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking

(2010) Tingjun Hou et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

JARID2 regulates binding of the Polycomb repressive complex 2 to target genes in ES cells

(2010) Diego Pasini et al.   NATURE

Somatic mutations altering EZH2 (Tyr641) in follicular and diffuse large B-cell lymphomas of germinal-center origin

(2010) Ryan D Morin et al.   NATURE GENETICS

Recruitment of Polycomb group complexes and their role in the dynamic regulation of cell fate choice

(2009) B. Schuettengruber et al.   DEVELOPMENT

Fast and accurate predictions of binding free energies using MM-PBSA and MM-GBSA

(2009) Giulio Rastelli et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Role of the polycomb protein EED in the propagation of repressive histone marks

(2009) Raphael Margueron et al.   NATURE

In Brief

(2009)   NATURE REVIEWS NEUROSCIENCE

Ezh1 and Ezh2 Maintain Repressive Chromatin through Different Mechanisms

(2008) Raphael Margueron et al.   MOLECULAR CELL

EZH1 Mediates Methylation on Histone H3 Lysine 27 and Complements EZH2 in Maintaining Stem Cell Identity and Executing Pluripotency

(2008) Xiaohua Shen et al.   MOLECULAR CELL