Structure prediction of GPCRs using piecewise homologs and application to the human CCR5 chemokine receptor: Validation through agonist and antagonist docking

Journal of Biomolecular Structure and Dynamics

Volumn 32, Issue 8, 2014, Pages 1274-1289

  Arumugam, Karthik ^a   Crouzy, Serge ^b   Chevigne, Andy ^a   Seguin Devaux, Carole ^a   Schmit, Jean Claude ^a,c  

^a Retrovirology Laboratory Luxembourg   (Luxembourg)

^b UNIV GRENOBLE ALPES   (France)

^c CENTRE HOSPITALIER DE LUXEMBOURG   (Luxembourg)

Author keywords

agonist; antagonist; CCR5; CXCR4; docking; molecular dynamics simulation; pairwise homologs

Indexed keywords

CHEMOKINE RECEPTOR CCR5; CHEMOKINE RECEPTOR CXCR4; G PROTEIN COUPLED RECEPTOR; MARAVIROC; PLERIXAFOR; STROMAL CELL DERIVED FACTOR 1; CHEMOKINE RECEPTOR CCR5 ANTAGONIST; CXCR4 PROTEIN, HUMAN;

ARTICLE; CRYSTAL STRUCTURE; DRUG RECEPTOR BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MODEL; PREDICTION; PRIORITY JOURNAL; PROTEIN INTERACTION; PROTEIN SECONDARY STRUCTURE; RECEPTOR BLOCKING; RELIABILITY; STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS; VALIDATION PROCESS; AGONISTS; AMINO ACID SEQUENCE; CHEMISTRY; MOLECULAR GENETICS; THERMODYNAMICS; VALIDATION STUDY;

AMINO ACID SEQUENCE; CCR5 RECEPTOR ANTAGONISTS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; MOLECULAR SEQUENCE DATA; PROTEIN STRUCTURE, SECONDARY; RECEPTORS, CCR5; RECEPTORS, CXCR4; THERMODYNAMICS;

EID: 84899618552     PISSN: 07391102     EISSN: 15380254     Source Type: Journal    
DOI: 10.1080/07391102.2013.817952     Document Type: Article

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