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Shuguang Yuan

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Related publications (23)

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Computational modeling of the olfactory receptor Olfr73 suggests a molecular basis for low potency of olfactory receptor-activating compounds

Horst Arthur Vogel, Horst Pick, Shuguang Yuan, Thamani Dahoun, Marc Brugarolas Campillos

The mammalian olfactory system uses hundreds of specialized G-protein-coupled olfactory receptors (ORs) to discriminate a nearly unlimited number of odorants. Cognate agonists of most ORs have not yet been identified and potential non-olfactory processes m ...

Springer2019

Enhancing the Signaling of GPCRs via Orthosteric Ions

Horst Arthur Vogel, Shuguang Yuan

G protein-coupled receptors play essential roles in cellular processes such as neuronal signaling, vision, olfaction, tasting, and metabolism. As GPCRs are the most important drug targets, understanding their interactions with ligands is of utmost importan ...

AMER CHEMICAL SOC2020

Lipid Receptor S1P(1) Activation Scheme Concluded from Microsecond All-Atom Molecular Dynamics Simulations

Shuguang Yuan

Sphingosine 1-phosphate (S1P) is a lysophospholipid mediator which activates G protein-coupled sphingosine 1-phosphate receptors and thus evokes a variety of cell and tissue responses including lymphocyte trafficking, endothelial development, integrity, an ...

Public Library Science2013

Computational drug development for membrane protein targets

Pierre Vogel, Henning Paul-Julius Stahlberg, Shuguang Yuan, Dongchun Ni, Babatunde Edukpe Ekundayo

The application of computational biology in drug development for membrane protein targets has experienced a boost from recent developments in deep learning-driven structure prediction, increased speed and resolution of structure elucidation, machine learni ...

2024

Activation of G-protein-coupled receptors correlates with the formation of a continuous internal water pathway

Horst Arthur Vogel, Shuguang Yuan

Recent crystal structures of G-protein-coupled receptors (GPCRs) have revealed ordered internal water molecules, raising questions about the functional role of those waters for receptor activation that could not be answered by the static structures. Here, ...

Nature Publishing Group2014

The Mechanism of Ligand-Induced Activation or Inhibition of - and -Opioid Receptors

Horst Arthur Vogel, Shuguang Yuan

G-protein-coupled receptors (GPCRs) are important targets for treating severe diseases. However why certain molecules act as activators whereas others, with similar structures, block GPCR activation, is poorly understood since the same molecule can activat ...

Wiley-Blackwell2015

The Principles of Ligand Specificity on beta-2-adrenergic receptor

Shuguang Yuan

G protein-coupled receptors are recognized as one of the largest families of membrane proteins. Despite sharing a characteristic seven-transmembrane topology, G protein-coupled receptors regulate a wide range of cellular signaling pathways in response to v ...

Nature Research2016

Mechanistic Studies on the Stereoselectivity of the Serotonin 5-HT1A Receptor

Horst Arthur Vogel, Shuguang Yuan

G-protein-coupled receptors (GPCRs) are involved in a wide range of physiological processes, and they have attracted considerable attention as important targets for developing new medicines. A central and largely unresolved question in drug discovery, whic ...

Wiley-Blackwell2016

The Molecular Mechanism of P2Y 1 Receptor Activation

Horst Arthur Vogel, Shuguang Yuan

Human purinergic Gprotein-coupled receptor P2Y(1) (P2Y(1)R) is activated by adenosine 5'-diphosphate (ADP) to induce platelet activation and thereby serves as an important antithrombotic drug target. Crystal structures of P2Y(1)R revealed that one ligand ( ...

Wiley-Blackwell2016

Asymmetric opening of the homopentameric 5-HT3A serotonin receptor in lipid bilayers

Horst Arthur Vogel, Shuguang Yuan

Pentameric ligand-gated ion channels (pLGICs) of the Cys-loop receptor family are key players in fast signal transduction throughout the nervous system. They have been shown to be modulated by the lipid environment, however the underlying mechanism is not ...

Nature Research2021

Structure of a pathogen effector reveals the enzymatic mechanism of a novel acetyltransferase family

Shuguang Yuan

Effectors secreted by the type Ill secretion system are essential for bacterial pathogenesis. Members of the Yersinia outer-protein J (YopJ) family of effectors found in diverse plant and animal pathogens depend on a protease-like catalytic triad to acetyl ...

Nature Research2016

Using PyMOL as a platform for computational drug design

Shuguang Yuan

PyMOL, a cross-platform molecular graphics tool, has been widely used for three-dimensional (3D) visualization of proteins, nucleic acids, small molecules, electron densities, surfaces, and trajectories. It is also capable of editing molecules, ray tracing ...

Wiley2017

Designing Safer Analgesics via mu-Opioid Receptor Pathways

Shuguang Yuan

Pain is both a major clinical and economic problem, affecting more people than diabetes, heart disease, and cancer combined. While a variety of prescribed or over-the-counter (OTC) medications are available for pain management, opioid medications, especial ...

Elsevier Science London2017

A Gating Mechanism of the Serotonin 5-HT3 Receptor

Horst Arthur Vogel, Shuguang Yuan

Our recently solved high-resolution structure of the serotonin 5-HT3 receptor (5-HT3R) delivered the first detailed structural insights for a mammalian pentameric ligand-gated ion channel. Based on this structure, we here performed a total of 2.8-μs all-at ...

Cell Press2016

W246(6.48) Opens a Gate for a Continuous Intrinsic Water Pathway during Activation of the Adenosine A(2A) Receptor

Horst Arthur Vogel, Shuguang Yuan

The question how G-protein-coupled receptors transduce an extracellular signal by a sequence of transmembrane conformational transitions into an intracellular response remains to be solved at molecular detail. Herein, we use molecular dynamics simulations ...

Wiley-VCH Verlag GmbH2015

Exchanging ligand-binding specificity between a pair of mouse olfactory receptor paralogs reveals odorant recognition principles

Horst Arthur Vogel, Horst Pick, Shuguang Yuan, Luc Veya, Olivia Baud

A multi-gene family of ~1000 G protein-coupled olfactory receptors (ORs) constitutes the molecular basis of mammalian olfaction. Due to the lack of structural data its remarkable capacity to detect and discriminate thousands of odorants remains poorly unde ...

Nature Publishing Group2015

The role of metal ions in G protein-coupled receptor signalling and drug discovery

Horst Arthur Vogel, Shuguang Yuan

Metal ions, such as Na+, Mg2+, Ca2+, and Zn2+, are highly abundant in biological systems. For many G protein-coupled receptors (GPCRs), metal ions, especially Na+, have been found to stabilize the receptors' inactivate state preventing receptor activation. ...

WILEY2021

Gyrl-like proteins catalyze cyclopropanoid hydrolysis to confer cellular protection

Shuguang Yuan

Gyrl-like proteins are widely distributed in prokaryotes and eukaryotes, and recognized as small-molecule binding proteins. Here, we identify a subfamily of these proteins as cyclo-propanoid cyclopropyl hydrolases (CCHs) that can catalyze the hydrolysis of ...

Nature Publishing Group2017

Advancing Drug Discovery via Artificial Intelligence

Horst Arthur Vogel, Shuguang Yuan, Thamani Dahoun

Drug discovery and development are among the most important translational science activities that contribute to human health and wellbeing. However, the development of a new drug is a very complex, expensive, and long process which typically costs 2.6 bill ...

ELSEVIER SCIENCE LONDON2019

New Binding Sites, New Opportunities for GPCR Drug Discovery

Horst Arthur Vogel, Yen-Huan Li, Shuguang Yuan, Yifan Li, Thamani Dahoun

Many central biological events rely on protein-ligand interactions. The identification and characterization of protein-binding sites for ligands are crucial for the understanding of functions of both endogenous ligands and synthetic drug molecules. G prote ...

ELSEVIER SCIENCE LONDON2019