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

Bioorganic and Medicinal Chemistry Letters

Volumn 22, Issue 6, 2012, Pages 2146-2150

  Yoshikawa, Yasushi ^a   Kobayashi, Kazuya ^b   Oishi, Shinya ^b   Fujii, Nobutaka ^b   Furuya, Toshio ^a,c  

^a PharmaDesign Inc   (Japan)

^b KYOTO UNIVERSITY   (Japan)

^c UNIVERSITY OF TOKYO   (Japan)

Author keywords

CXCR4; Docking; FC131; GPCR; Molecular modeling

Indexed keywords

CHEMOKINE RECEPTOR CXCR4; CHEMOKINE RECEPTOR CXCR4 ANTAGONIST; CVX 15; FC 131; PENTAPEPTIDE; UNCLASSIFIED DRUG; WATER;

AMINO ACID SEQUENCE; AMINO ACID SUBSTITUTION; ARTICLE; BINDING AFFINITY; COMPLEX FORMATION; CRYSTAL STRUCTURE; DRUG PROTEIN BINDING; DRUG STRUCTURE; HYDROGEN BOND; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR MODEL; STRUCTURE ACTIVITY RELATION;

AMINO ACID SEQUENCE; BINDING SITES; CRYSTALLOGRAPHY, X-RAY; HUMANS; KINETICS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR SEQUENCE DATA; NUCLEAR MAGNETIC RESONANCE, BIOMOLECULAR; PEPTIDES, CYCLIC; PROTEIN BINDING; RECEPTORS, CXCR4;

EID: 84857912455     PISSN: 0960894X     EISSN: 14643405     Source Type: Journal    
DOI: 10.1016/j.bmcl.2012.01.134     Document Type: Article

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