Computational modeling and experimental validation of the EPI-X4/CXCR4 complex allows rational design of small peptide antagonists

Targeting of CXCR4 by the Naturally Occurring CXCR4 Antagonist EPI-X4 in Waldenström’s Macroglobulinemia

(2021) Lisa Marie Kaiser et al.   Cancers

Dynamic protein interfaces and conformational landscapes of membrane protein complexes

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

Functional anatomy of the full-length CXCR4-CXCL12 complex systematically dissected by quantitative model-guided mutagenesis

(2020) Bryan S. Stephens et al.   Science Signaling

Discovery of novel aminopiperidinyl amide CXCR4 modulators through virtual screening and rational drug design

(2020) Yoon Hyeun Oum et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Microtiter plate-based antibody-competition assay to determine binding affinities and plasma/blood stability of CXCR4 ligands

(2020) Mirja Harms et al.   Scientific Reports

An optimized derivative of an endogenous CXCR4 antagonist prevents atopic dermatitis and airway inflammation

(2020) Mirja Harms et al.   Acta Pharmaceutica Sinica B

The Role of the CXCL12/CXCR4/ACKR3 Axis in Autoimmune Diseases

(2019) Eva M. García-Cuesta et al.   Frontiers in Endocrinology

Closely related, yet unique: Distinct homo- and heterodimerization patterns of G protein coupled chemokine receptors and their fine-tuning by cholesterol

(2018) Stefan Gahbauer et al.   PLoS Computational Biology

Allosteric Na+-binding site modulates CXCR4 activation

(2018) Xiaojing Cong et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

CXCR4 signaling in health and disease

(2016) Tommaso Pozzobon et al.   IMMUNOLOGY LETTERS

Structure–Activity Relationship and Signaling of New Chimeric CXCR4 Agonists

(2016) Christine E. Mona et al.   JOURNAL OF MEDICINAL CHEMISTRY

The HADDOCK2.2 Web Server: User-Friendly Integrative Modeling of Biomolecular Complexes

(2016) G.C.P. van Zundert et al.   JOURNAL OF MOLECULAR BIOLOGY

Crystal structure of the chemokine receptor CXCR4 in complex with a viral chemokine

(2015) L. Qin et al.   SCIENCE

EPI-X4, a novel endogenous antagonist of CXCR4

(2015) Christian Buske et al.   Oncotarget

Discovery and Characterization of an Endogenous CXCR4 Antagonist

(2015) Onofrio Zirafi et al.   Cell Reports

Diversity and Inter-Connections in the CXCR4 Chemokine Receptor/Ligand Family: Molecular Perspectives

(2015) Lukas Pawig et al.   Frontiers in Immunology

Oral Druggable Space beyond the Rule of 5: Insights from Drugs and Clinical Candidates

(2014) Bradley Croy Doak et al.   CHEMISTRY & BIOLOGY

High-Content Screening Assay for Identification of Chemicals Impacting Spontaneous Activity in Zebrafish Embryos

(2013) Tara D. Raftery et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Molecular modeling study of cyclic pentapeptide CXCR4 antagonists: New insight into CXCR4–FC131 interactions

(2012) Yasushi Yoshikawa et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles

(2012) Robert B. Best et al.   Journal of Chemical Theory and Computation

Rational Design of Conformationally Constrained Cyclopentapeptide Antagonists for C-X-C Chemokine Receptor 4 (CXCR4)

(2012) Jignesh Mungalpara et al.   JOURNAL OF MEDICINAL CHEMISTRY

Characterization of the homodimerization interface and functional hotspots of the CXCR4 chemokine receptor

(2012) David Rodríguez et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

The zebrafish embryo as a tool for screening and characterizing pleurocidin host-defense peptides as anti-cancer agents

(2011) M. G. Morash et al.   Disease Models & Mechanisms

Biology and clinical relevance of chemokines and chemokine receptors CXCR4 and CCR5 in human diseases

(2011) Won-Tak Choi et al.   EXPERIMENTAL BIOLOGY AND MEDICINE

Computational analysis of the structural mechanism of inhibition of chemokine receptor CXCR4 by small molecule antagonists

(2011) Sameer P Kawatkar et al.   EXPERIMENTAL BIOLOGY AND MEDICINE

Drug Discovery Research Targeting the CXC Chemokine Receptor 4 (CXCR4)

(2011) Won-Tak Choi et al.   JOURNAL OF MEDICINAL CHEMISTRY

Multiple templates-based homology modeling enhances structure quality of AT1 receptor: validation by molecular dynamics and antagonist docking

(2010) Pandian Sokkar et al.   JOURNAL OF MOLECULAR MODELING

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

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

(2010) B. Wu et al.   SCIENCE

Structural Basis of CXCR4 Sulfotyrosine Recognition by the Chemokine SDF-1/CXCL12

(2008) C. T. Veldkamp et al.   Science Signaling