Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET

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Multiple Poses and Thermodynamics of Ligands Targeting Protein Surfaces: The Case of Furosemide Binding to mitoNEET in Aqueous Solution

Linh Gia Hoang et al.

Summary: Human NEET proteins play a crucial role in various diseases, and understanding their structure and ligands is important. This study introduces a new method to identify the binding site of a ligand with NEET proteins.

FRONTIERS IN CELL AND DEVELOPMENTAL BIOLOGY (2022)

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An anti-diabetic drug targets NEET (CISD) proteins through destabilization of their [2Fe-2S] clusters

Henri-Baptiste Marjault et al.

Summary: Marjault et al. report the crystal structures of a drug molecule bound to NEET proteins and its effects on diabetic mice. They found that this molecule can reduce hyperglycemia in diabetic mice without causing weight gain. This study suggests a new approach for managing diabetes by targeting NEET proteins.

COMMUNICATIONS BIOLOGY (2022)

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Review Biochemistry & Molecular Biology

Cation-π Interactions and their Functional Roles in Membrane Proteins

Daniel T. Infield et al.

Summary: Cation-pi interactions arise from the strong attraction between positively charged entities and the pi-electron cloud of aromatic groups, making them well-suited to the hydrophobic/hydrophilic environment of membrane proteins. As high-resolution structural data of membrane proteins become clearer, cation-pi interactions are increasingly recognized as essential contributors to membrane protein chemistry, function, and pharmacology. Prominent examples demonstrate the significant roles of cation-pi interactions in specialized biological chemistry.

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Article Biochemistry & Molecular Biology

The two redox states of the human NEET proteins' [2Fe-2S] clusters

Ke Zuo et al.

Summary: NEET proteins are a unique class of [2Fe-2S] proteins, existing in two redox states. Studies show that the reduced state of human NEET proteins is kinetically inert, contrasting with the reactivity of the oxidized state.

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY (2021)

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The balancing act of NEET proteins: Iron, ROS, calcium and metabolism

Rachel Nechushtai et al.

BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR CELL RESEARCH (2020)

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Chasing the Full Free Energy Landscape of Neuroreceptor/Ligand Unbinding by Metadynamics Simulations

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Exhaustive Search of Ligand Binding Pathways via Volume-Based Metadynamics

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NATURE METHODS (2019)

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Crystal structure of the mitochondrial protein mitoNEET bound to a benze-sulfonide ligand

Werner J. Geldenhuys et al.

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Molecular Dynamics Simulations of the [2Fe-2S] Cluster-Binding Domain of NEET Proteins Reveal Key Molecular Determinants That Induce Their Cluster Transfer/Release

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OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

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Identification of small molecules that bind to the mitochondrial protein mitoNEET

Werner J. Geldenhuys et al.

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2016)

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A thorough anion-pi interaction study in biomolecules: on the importance of cooperativity effects

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CHEMICAL SCIENCE (2016)

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Molecular View of Ligands Specificity for CAG Repeats in Anti-Huntington Therapy

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COMPUTER PHYSICS COMMUNICATIONS (2014)

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Funnel metadynamics as accurate binding free-energy method

Vittorio Limongelli et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2013)

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Article Chemistry, Medicinal

Structure-based design of a thiazolidinedione which targets the mitochondrial protein mitoNEET

Werner J. Geldenhuys et al.

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2010)

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Article Chemistry, Multidisciplinary

Binding of Histidine in the (Cys)3(His)1-Coordinated [2Fe-2S] Cluster of Human mitoNEET

Michelle M. Dicus et al.

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Docking Ligands on Protein Surfaces: The Case Study of Prion Protein

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Crystallographic studies of human MitoNEET

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Crystal structure of human mitoNEET reveals distinct groups of iron-sulfur proteins

Jinzhong Lin et al.

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

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MitoNEET is a uniquely folded 2Fe-2S outer mitochondrial membrane protein stabilized by pioglitazone

Mark L. Paddock et al.

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

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Exploring the helix-coil transition via all-atom equilibrium ensemble simulations

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Glide: A new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

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Glide: A new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening

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Energetics of ion conduction through the gramicidin channel

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Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation

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JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)

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Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET

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