Structural basis for ligand recognition and signaling of hydroxy-carboxylic acid receptor 2

Structural insights into the human niacin receptor HCA2-Gi signalling complex

(2023) Yang Yang et al.   Nature Communications

Biased allosteric activation of ketone body receptor HCAR2 suppresses inflammation

(2023) Chang Zhao et al.   Molecular Cell

β-Hydroxybutyrate suppresses colorectal cancer

(2022) Oxana Dmitrieva-Posocco et al.   NATURE

Multi‐state modeling of G‐protein coupled receptors at experimental accuracy

(2022) Lim Heo et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Activation of the human chemokine receptor CX3CR1 regulated by cholesterol

(2022) Minmin Lu et al.   Science Advances

Ligand recognition and allosteric regulation of DRD1-Gs signaling complexes

(2021) Peng Xiao et al.   CELL

Biased Allosteric Modulators: New Frontiers in GPCR Drug Discovery

(2021) Lauren M. Slosky et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Accuracy of Alternate Nonpolarizable Force Fields for the Determination of Protein–Ligand Binding Affinities Dominated by Cation−π Interactions

(2021) Han Liu et al.   Journal of Chemical Theory and Computation

Molecular basis for kinin selectivity and activation of the human bradykinin receptors

(2021) Yu-Ling Yin et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

DeepEMhancer: a deep learning solution for cryo-EM volume post-processing

(2021) Ruben Sanchez-Garcia et al.   Communications Biology

Identification and mechanism of G protein-biased ligands for chemokine receptor CCR1

(2021) Zhehua Shao et al.   Nature Chemical Biology

A synthetic ion channel with anisotropic ligand response

(2020) Takahiro Muraoka et al.   Nature Communications

Structure of a Hallucinogen-Activated Gq-Coupled 5-HT2A Serotonin Receptor

(2020) Kuglae Kim et al.   CELL

Binding pathway determines norepinephrine selectivity for the human β1AR over β2AR

(2020) Xinyu Xu et al.   CELL RESEARCH

UCSF ChimeraX : Structure visualization for researchers, educators, and developers

(2020) Eric F. Pettersen et al.   PROTEIN SCIENCE

Structure of a Signaling Cannabinoid Receptor 1-G Protein Complex

(2019) Kaavya Krishna Kumar et al.   CELL

Molecular switches in GPCRs

(2019) Slawomir Filipek   CURRENT OPINION IN STRUCTURAL BIOLOGY

Illuminating G-Protein-Coupling Selectivity of GPCRs

(2019) Asuka Inoue et al.   CELL

The Molecular Basis of G Protein–Coupled Receptor Activation

(2018) William I. Weis et al.   Annual Review of Biochemistry

CASTp 3.0: computed atlas of surface topography of proteins

(2018) Wei Tian et al.   NUCLEIC ACIDS RESEARCH

Sodium Butyrate Inhibits Inflammation and Maintains Epithelium Barrier Integrity in a TNBS-induced Inflammatory Bowel Disease Mice Model

(2018) Guangxin Chen et al.   EBioMedicine

Cryo-EM structure of human rhodopsin bound to an inhibitory G protein

(2018) Yanyong Kang et al.   NATURE

An Efficient Metadynamics-Based Protocol To Model the Binding Affinity and the Transition State Ensemble of G-Protein-Coupled Receptor Ligands

(2017) Noureldin Saleh et al.   Journal of Chemical Information and Modeling

cryoSPARC: algorithms for rapid unsupervised cryo-EM structure determination

(2017) Ali Punjani et al.   NATURE METHODS

CHARMM36m: an improved force field for folded and intrinsically disordered proteins

(2016) Jing Huang et al.   NATURE METHODS

Discovery and characterization of GSK256073, a non-flushing hydroxy-carboxylic acid receptor 2 (HCA2) agonist

(2015) Dennis Sprecher et al.   EUROPEAN JOURNAL OF PHARMACOLOGY

CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field

(2015) Jumin Lee et al.   Journal of Chemical Theory and Computation

Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation

(2015) Yinglong Miao et al.   Journal of Chemical Theory and Computation

Two disparate ligand-binding sites in the human P2Y1 receptor

(2015) Dandan Zhang et al.   NATURE

Activation of Gpr109a, Receptor for Niacin and the Commensal Metabolite Butyrate, Suppresses Colonic Inflammation and Carcinogenesis

(2014) Nagendra Singh et al.   IMMUNITY

Hydroxycarboxylic acid receptor 2 mediates dimethyl fumarate’s protective effect in EAE

(2014) Hui Chen et al.   JOURNAL OF CLINICAL INVESTIGATION

Allosteric sodium in class A GPCR signaling

(2014) Vsevolod Katritch et al.   TRENDS IN BIOCHEMICAL SCIENCES

PLUMED 2: New feathers for an old bird

(2013) Gareth A. Tribello et al.   COMPUTER PHYSICS COMMUNICATIONS

The role of HCA2 (GPR109A) in regulating macrophage function

(2013) Kambiz Zandi-Nejad et al.   FASEB JOURNAL

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

(2013) G. Madhavi Sastry et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Action of Molecular Switches in GPCRs - Theoretical and Experimental Studies

(2012) B. Trzaskowski et al.   CURRENT MEDICINAL CHEMISTRY

(1aR,5aR)1a,3,5,5a-Tetrahydro-1H-2,3-diaza-cyclopropa[a]pentalene-4-carboxylic Acid (MK-1903): A Potent GPR109a Agonist that Lowers Free Fatty Acids in Humans

(2012) P. Douglas Boatman et al.   JOURNAL OF MEDICINAL CHEMISTRY

LigPlot+: Multiple Ligand–Protein Interaction Diagrams for Drug Discovery

(2011) Roman A. Laskowski et al.   Journal of Chemical Information and Modeling

Discovery of SCH 900271, a Potent Nicotinic Acid Receptor Agonist for the Treatment of Dyslipidemia

(2011) Anandan Palani et al.   ACS Medicinal Chemistry Letters

Features and development ofCoot

(2010) P. Emsley et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

PHENIX: a comprehensive Python-based system for macromolecular structure solution

(2010) Paul D. Adams et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Nicotinic acid– and monomethyl fumarate–induced flushing involves GPR109A expressed by keratinocytes and COX-2–dependent prostanoid formation in mice

(2010) Julien Hanson et al.   JOURNAL OF CLINICAL INVESTIGATION

Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types

(2010) Jeffery B. Klauda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Deorphanization of GPR109B as a Receptor for the β-Oxidation Intermediate 3-OH-octanoic Acid and Its Role in the Regulation of Lipolysis

(2009) Kashan Ahmed et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

β-Arrestin1 mediates nicotinic acid–induced flushing, but not its antilipolytic effect, in mice

(2009) Robert W. Walters et al.   JOURNAL OF CLINICAL INVESTIGATION

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

(2009) K. Vanommeslaeghe et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Discovery of pyrazolopyrimidines as the first class of allosteric agonists for the high affinity nicotinic acid receptor GPR109A

(2008) Hong C. Shen et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Lactate Inhibits Lipolysis in Fat Cells through Activation of an Orphan G-protein-coupled Receptor, GPR81

(2008) Changlu Liu et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

CHARMM-GUI: A web-based graphical user interface for CHARMM

(2008) Sunhwan Jo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

3-(1H-Tetrazol-5-yl)-1,4,5,6-tetrahydro-cyclopentapyrazole (MK-0354): A Partial Agonist of the Nicotinic Acid Receptor, G-Protein Coupled Receptor 109a, with Antilipolytic but No Vasodilatory Activity in Mice

(2008) Graeme Semple et al.   JOURNAL OF MEDICINAL CHEMISTRY