Studying the binding interactions of allosteric agonists and antagonists of the CXCR4 receptor

Journal of Molecular Graphics and Modelling

Volumn 60, Issue , 2015, Pages 1-14

  Planesas, Jesús M ^a   Pérez Nueno, Violeta I ^a,b   Borrell, José I ^a   Teixidó, Jordi ^a  

^a INSTITUT QUÍMIC DE SARRIÀ   (Spain)

^b Harmonic Pharma   (France)

Author keywords

Allosteric agonists and antagonists; Allosteric binding sites; CXCR4; Docking

Indexed keywords

BINDING ENERGY; DOCKING; MOLECULAR DYNAMICS;

ALLOSTERIC AGONISTS AND ANTAGONISTS; ALLOSTERIC MECHANISMS; ALLOSTERIC MODULATORS; CXCR4; INCOMPLETE KNOWLEDGE; LIGAND-BINDING SITES; MOLECULAR UNDERSTANDING; SMALL ORGANIC MOLECULES;

BINDING SITES;

8 [(4 AMINOBUTYL)(2 BENZIMIDAZOLYLMETHYL)AMINO] 1,2,3,4 TETRAHYDROQUINOLINE; ATI 2341; CHEMOKINE RECEPTOR AGONIST; CHEMOKINE RECEPTOR CXCR4; CHEMOKINE RECEPTOR CXCR4 ANTAGONIST; GSK 812397; PEPTIDOMIMETIC AGENT; UNCLASSIFIED DRUG; AMINOQUINOLINE DERIVATIVE; ATI-2341; CXCR4 PROTEIN, HUMAN; GSK812397; IMIDAZOLE DERIVATIVE; LIGAND; LIPOPEPTIDE; N'-((1H-BENZO(D)IMIDAZOL-2-YL)METHYL)-N'-(5,6,7,8-TETRAHYDROQUINOLIN-8-YL)BUTANE-1,4-DIAMINE; PROTEIN BINDING; SINGLE HETEROCYCLIC RINGS;

ALLOSTERISM; ARTICLE; DRUG BINDING SITE; DRUG PROTEIN BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN PROTEIN INTERACTION; PROTEIN STRUCTURE; AGONISTS; AMINO ACID SEQUENCE; ANTAGONISTS AND INHIBITORS; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; HUMAN; METABOLISM; MOLECULAR GENETICS; PROTEIN CONFORMATION;

ALLOSTERIC REGULATION; ALLOSTERIC SITE; AMINO ACID SEQUENCE; AMINOQUINOLINES; BINDING SITES; HETEROCYCLIC COMPOUNDS, 1-RING; HUMANS; IMIDAZOLES; LIGANDS; LIPOPEPTIDES; MODELS, MOLECULAR; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; MOLECULAR SEQUENCE DATA; MOLECULAR STRUCTURE; PROTEIN BINDING; PROTEIN CONFORMATION; RECEPTORS, CXCR4;

EID: 84930946120     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2015.05.004     Document Type: Article

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