Investigation of Inhibition Mechanism of Chemokine Receptor CCR5 by Micro-second Molecular Dynamics Simulations

An extended CCR5 ECL2 peptide forms a helix that binds HIV-1 gp120 through non-specific hydrophobic interactions

(2015) Meital Abayev et al.   FEBS Journal

Molecular Recognition of CCR5 by an HIV-1 gp120 V3 Loop

(2014) Phanourios Tamamis et al.   PLoS One

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

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

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

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

Constitutively Active CCR5 Chemokine Receptors Differ in Mediating HIV Envelope-dependent Fusion

(2013) Alex de Voux et al.   PLoS One

Structure of the CCR5 Chemokine Receptor-HIV Entry Inhibitor Maraviroc Complex

(2013) Q. Tan et al.   SCIENCE

Peptides from Second Extracellular Loop of C-C Chemokine Receptor Type 5 (CCR5) Inhibit Diverse Strains of HIV-1

(2012) Cajetan Dogo-Isonagie et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Computational modeling of human coreceptor CCR5 antagonist as a HIV-1 entry inhibitor: using an integrated homology modeling, docking, and membrane molecular dynamics simulation analysis approach

(2012) Changdev G. Gadhe et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges

(2012) K. Vanommeslaeghe et al.   Journal of Chemical Information and Modeling

Structure of the human M2 muscarinic acetylcholine receptor bound to an antagonist

(2012) Kazuko Haga et al.   NATURE

Structure and dynamics of the M3 muscarinic acetylcholine receptor

(2012) Andrew C. Kruse et al.   NATURE

Structural Insights from Binding Poses of CCR2 and CCR5 with Clinically Important Antagonists: A Combined In Silico Study

(2012) Gugan Kothandan et al.   PLoS One

N-Terminal T4 Lysozyme Fusion Facilitates Crystallization of a G Protein Coupled Receptor

(2012) Yaozhong Zou et al.   PLoS One

Crystal Structure of a Lipid G Protein-Coupled Receptor

(2012) M. A. Hanson et al.   SCIENCE

Fusion Partner Toolchest for the Stabilization and Crystallization of G Protein-Coupled Receptors

(2012) Eugene Chun et al.   STRUCTURE

Allosteric Model of Maraviroc Binding to CC Chemokine Receptor 5 (CCR5)

(2011) Javier Garcia-Perez et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Structure of the human histamine H1 receptor complex with doxepin

(2011) Tatsuro Shimamura et al.   NATURE

Crystal structure of metarhodopsin II

(2011) Hui-Woog Choe et al.   NATURE

Crystal structure of the β2 adrenergic receptor–Gs protein complex

(2011) Søren G. F. Rasmussen et al.   NATURE

Inactive-state preassembly of Gq-coupled receptors and Gq heterotrimers

(2011) Kou Qin et al.   Nature Chemical Biology

Structures of the CXCR4 Chemokine GPCR with Small-Molecule and Cyclic Peptide Antagonists

(2010) B. Wu et al.   SCIENCE

Structure of the Human Dopamine D3 Receptor in Complex with a D2/D3 Selective Antagonist

(2010) E. Y. T. Chien et al.   SCIENCE

Chemokine receptor antagonists: part 2

(2009) James E Pease et al.   EXPERT OPINION ON THERAPEUTIC PATENTS

Chemokine receptor antagonists: Part 1

(2009) James E Pease et al.   EXPERT OPINION ON THERAPEUTIC PATENTS

Chemokine Coreceptor Signaling in HIV-1 Infection and Pathogenesis

(2009) Yuntao Wu et al.   PLoS Pathogens

Binding modes of CCR5-targetting HIV entry inhibitors: Partial and full antagonists

(2008) Ting Wang et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Crystal structure of opsin in its G-protein-interacting conformation

(2008) Patrick Scheerer et al.   NATURE

Very fast prediction and rationalization of pKa values for protein-ligand complexes

(2008) Delphine C. Bas et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

The 2.6 Angstrom Crystal Structure of a Human A2A Adenosine Receptor Bound to an Antagonist

(2008) V.-P. Jaakola et al.   SCIENCE

Chemokines and Their Receptors: Drug Targets in Immunity and Inflammation

(2007) Antonella Viola et al.   Annual Review of Pharmacology and Toxicology