Searching for protein binding sites from Molecular Dynamics simulations and paramagnetic fragment-based NMR studies

Biochimica et Biophysica Acta - Proteins and Proteomics

Volumn 1844, Issue 3, 2014, Pages 561-566

  Bernini, Andrea ^a   Henrici De Angelis, Lucia ^a   Morandi, Edoardo ^a   Spiga, Ottavia ^a,b   Santucci, Annalisa ^a   Assfalg, Michael ^c   Molinari, Henriette ^c   Pillozzi, Serena ^d   Arcangeli, Annarosa ^d   Niccolai, Neri ^a,b  

^a UNIVERSITY OF SIENA   (Italy)

^b SienaBiografix Srl   (Italy)

^c UNIVERSITY OF VERONA   (Italy)

^d UNIVERSITY OF FLORENCE   (Italy)

Author keywords

Dynamic drug design; Fragment based hotspot screening; Paramagnetic probe; Protein protein interaction; Transient surface pocket

Indexed keywords

HEPARAN SULFATE; STROMAL CELL DERIVED FACTOR 1; AMINE OXIDE; RECOMBINANT PROTEIN; TEMPOL; AMIDE; CHEMOKINE RECEPTOR CXCR4; HYDROGEN; PHORBOL DIBUTYRATE;

ARTICLE; BINDING SITE; HETERONUCLEAR SINGLE QUANTUM COHERENCE; HYDROGEN BOND; MOLECULAR DOCKING; MOLECULAR DYNAMICS; NITROGEN NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN PROTEIN INTERACTION; PROTEIN STRUCTURE; PROTON NUCLEAR MAGNETIC RESONANCE; SURFACE PROPERTY; TUMOR GROWTH; CHEMISTRY; DYNAMIC DRUG DESIGN; ELECTRON SPIN RESONANCE; FRAGMENT-BASED HOTSPOT SCREENING; METHODOLOGY; PARAMAGNETIC PROBE; PROTEIN-PROTEIN INTERACTION; SPIN LABELING; TRANSIENT SURFACE POCKET; CONTROLLED STUDY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; RELIABILITY;

DYNAMIC DRUG DESIGN; FRAGMENT-BASED HOTSPOT SCREENING; PARAMAGNETIC PROBE; PROTEIN-PROTEIN INTERACTION; TRANSIENT SURFACE POCKET;

CHEMOKINE CXCL12; CYCLIC N-OXIDES; ELECTRON SPIN RESONANCE SPECTROSCOPY; MOLECULAR DYNAMICS SIMULATION; NUCLEAR MAGNETIC RESONANCE, BIOMOLECULAR; PROTEIN BINDING; RECOMBINANT PROTEINS; SPIN LABELS;

EID: 84892946966     PISSN: 15709639     EISSN: 18781454     Source Type: Journal    
DOI: 10.1016/j.bbapap.2013.12.012     Document Type: Article

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