Conformational plasticity and dynamic interactions of the N-terminal domain of the chemokine receptor CXCR1

Dynamic protein interfaces and conformational landscapes of membrane protein complexes

(2020) Shalmali A Kharche et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Structural basis of CXC chemokine receptor 2 activation and signalling

(2020) Kaiwen Liu et al.   NATURE

Conformational dynamics of a G protein–coupled receptor helix 8 in lipid membranes

(2020) Patricia M. Dijkman et al.   Science Advances

Chemokine receptor crystal structures: what can be learnt from them?

(2019) Marta Arimont et al.   MOLECULAR PHARMACOLOGY

Differential Dynamics Underlying the Gln27Glu Population Variant of the β2-Adrenergic Receptor

(2019) Sumedha Bhosale et al.   JOURNAL OF MEMBRANE BIOLOGY

Extramembranous Regions in G Protein-Coupled Receptors: Cinderella in Receptor Biology?

(2019) Sreetama Pal et al.   JOURNAL OF MEMBRANE BIOLOGY

Resolving the conformational dynamics of ErbB growth factor receptor dimers

(2019) Aiswarya B. Pawar et al.   JOURNAL OF STRUCTURAL BIOLOGY

Kinetics of CXCL12 binding to atypical chemokine receptor 3 reveal a role for the receptor N terminus in chemokine binding

(2019) Martin Gustavsson et al.   Science Signaling

Role of cholesterol-mediated effects in GPCR heterodimers

(2019) Xavier Prasanna et al.   CHEMISTRY AND PHYSICS OF LIPIDS

Constrained dynamics of the sole tryptophan in the third intracellular loop of the serotonin 1 A receptor

(2018) Sreetama Pal et al.   BIOPHYSICAL CHEMISTRY

Pharmacogenomics of GPCR Drug Targets

(2018) Alexander S. Hauser et al.   CELL

Membrane-induced organization and dynamics of the N-terminal domain of chemokine receptor CXCR1: insights from atomistic simulations

(2018) Shalmali Kharche et al.   CHEMISTRY AND PHYSICS OF LIPIDS

Exploring GPCR–Lipid Interactions by Molecular Dynamics Simulations: Excitements, Challenges, and the Way Forward

(2018) Durba Sengupta et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Mapping the Substrate Recognition Pathway in Cytochrome P450

(2018) Navjeet Ahalawat et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dynamics-Derived Insights into Complex Formation between the CXCL8 Monomer and CXCR1 N-Terminal Domain: An NMR Study

(2018) Prem Joseph et al.   MOLECULES

Structure of monomeric Interleukin-8 and its interactions with the N-terminal Binding Site-I of CXCR1 by solution NMR spectroscopy

(2017) Sabrina Berkamp et al.   JOURNAL OF BIOMOLECULAR NMR

Coarse-Grained Prediction of Peptide Binding to G-Protein Coupled Receptors

(2017) Bartholomé Delort et al.   Journal of Chemical Information and Modeling

Structural Analysis of Chemokine Receptor–Ligand Interactions

(2017) Marta Arimont et al.   JOURNAL OF MEDICINAL CHEMISTRY

Trends in GPCR drug discovery: new agents, targets and indications

(2017) Alexander S. Hauser et al.   NATURE REVIEWS DRUG DISCOVERY

New paradigms in chemokine receptor signal transduction: Moving beyond the two-site model

(2016) Andrew B. Kleist et al.   BIOCHEMICAL PHARMACOLOGY

The ganglioside GM1 interacts with the serotonin 1A receptor via the sphingolipid binding domain

(2016) Xavier Prasanna et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

Conformational Changes in the Epidermal Growth Factor Receptor: Role of the Transmembrane Domain Investigated by Coarse-Grained MetaDynamics Free Energy Calculations

(2016) Mickaël Lelimousin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cholesterol-dependent Conformational Plasticity in GPCR Dimers

(2016) Xavier Prasanna et al.   Scientific Reports

New paradigms in GPCR drug discovery

(2015) Kenneth A. Jacobson   BIOCHEMICAL PHARMACOLOGY

Chemokine and chemokine receptor structure and interactions: implications for therapeutic strategies

(2015) Irina Kufareva et al.   IMMUNOLOGY AND CELL BIOLOGY

Computational Lipidomics with insane: A Versatile Tool for Generating Custom Membranes for Molecular Simulations

(2015) Tsjerk A. Wassenaar et al.   Journal of Chemical Theory and Computation

Intrinsically disordered proteins in cellular signalling and regulation

(2015) Peter E. Wright et al.   NATURE REVIEWS MOLECULAR CELL BIOLOGY

Rational design of a peptide capture agent for CXCL8 based on a model of the CXCL8:CXCR1 complex

(2015) Dorothea Helmer et al.   RSC Advances

Peptides derived from CXCL8 based on in silico analysis inhibit CXCL8 interactions with its receptor CXCR1

(2015) Shinn-Jong Jiang et al.   Scientific Reports

Cholesterol Modulates the Dimer Interface of the β2-Adrenergic Receptor via Cholesterol Occupancy Sites

(2014) Xavier Prasanna et al.   BIOPHYSICAL JOURNAL

Structured and disordered facets of the GPCR fold

(2014) AJ Venkatakrishnan et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

CHARMM-GUIMembrane Buildertoward realistic biological membrane simulations

(2014) Emilia L. Wu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

In Silico Analysis Reveals Sequential Interactions and Protein Conformational Changes during the Binding of Chemokine CXCL-8 to Its Receptor CXCR1

(2014) Je-Wen Liou et al.   PLoS One

Crystal structure of a common GPCR-binding interface for G protein and arrestin

(2014) Michal Szczepek et al.   Nature Communications

Molecular Insights into the Dynamics of Pharmacogenetically Important N-Terminal Variants of the Human β2-Adrenergic Receptor

(2014) Ganesh Shahane et al.   PLoS Computational Biology

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

Going Backward: A Flexible Geometric Approach to Reverse Transformation from Coarse Grained to Atomistic Models

(2013) Tsjerk A. Wassenaar et al.   Journal of Chemical Theory and Computation

CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data

(2013) Jing Huang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Organization and Dynamics of the N-Terminal Domain of Chemokine Receptor CXCR1 in Reverse Micelles: Effect of Graded Hydration

(2013) Arunima Chaudhuri et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Function, diversity and therapeutic potential of the N-terminal domain of human chemokine receptors

(2012) Martyna Szpakowska et al.   BIOCHEMICAL PHARMACOLOGY

Improved Parameters for the Martini Coarse-Grained Protein Force Field

(2012) Djurre H. de Jong et al.   Journal of Chemical Theory and Computation

Structure of the chemokine receptor CXCR1 in phospholipid bilayers

(2012) Sang Ho Park et al.   NATURE

SHIFTX2: significantly improved protein chemical shift prediction

(2011) Beomsoo Han et al.   JOURNAL OF BIOMOLECULAR NMR

Interactions of Interleukin-8 with the Human Chemokine Receptor CXCR1 in Phospholipid Bilayers by NMR Spectroscopy

(2011) Sang Ho Park et al.   JOURNAL OF MOLECULAR BIOLOGY

Domain coupling in GPCRs: the engine for induced conformational changes

(2011) Hamiyet Unal et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Membrane interaction of the N-terminal domain of chemokine receptor CXCR1

(2010) Sourav Haldar et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

Implementation of the CHARMM Force Field in GROMACS: Analysis of Protein Stability Effects from Correction Maps, Virtual Interaction Sites, and Water Models

(2010) Pär Bjelkmar et al.   Journal of Chemical Theory and Computation

Importance of the extracellular loops in G protein-coupled receptors for ligand recognition and receptor activation

(2010) M.C. Peeters et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Structural Basis for Differential Binding of the Interleukin-8 Monomer and Dimer to the CXCR1 N-Domain: Role of Coupled Interactions and Dynamics

(2009) Aishwarya Ravindran et al.   BIOCHEMISTRY

Combining an Elastic Network With a Coarse-Grained Molecular Force Field: Structure, Dynamics, and Intermolecular Recognition

(2009) Xavier Periole et al.   Journal of Chemical Theory and Computation

The structure and function of G-protein-coupled receptors

(2009) Daniel M. Rosenbaum et al.   NATURE