Catabolite activator protein in aqueous solution: A molecular simulation study (Articolo in rivista)

Type
Label
  • Catabolite activator protein in aqueous solution: A molecular simulation study (Articolo in rivista) (literal)
Anno
  • 2007-01-01T00:00:00+01:00 (literal)
Alternative label
  • Berrera, M; Pantano, S; Carloni, P (2007)
    Catabolite activator protein in aqueous solution: A molecular simulation study
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Berrera, M; Pantano, S; Carloni, P (literal)
Pagina inizio
  • 1496 (literal)
Pagina fine
  • 1501 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 111 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Scuola Int Super Studi Avanzati, I-34014 Trieste, Italy; INFM, Democritos Modeling Ctr Res Atomist Simulat, I-34014 Trieste, Italy; Venetian Inst Mol Med, I-35129 Padua, Italy; Ist Italiano Tecnol, I-34014 Trieste, Italy (literal)
Titolo
  • Catabolite activator protein in aqueous solution: A molecular simulation study (literal)
Abstract
  • The homodimeric catabolite activator protein (CAP) is a bacterial DNA binding transcription regulator whose activity is controlled by the binding of the intracellular mediator cyclic adenosine monophosphate (cAMP). Each CAP subunit consists of a cyclic nucleotide and a DNA binding domain. Here, we investigate the structural features of the ligand-bound CAP in aqueous solution by molecular dynamics simulations based on the available X-ray structures (Passner et al. J. Mol. Biol. 2001, 304, 847-859 and Chen et al. J. Mol. Biol. 2001, 314, 63-74). Our calculations suggest that the homodimer in solution assumes a symmetric arrangement in which both DNA binding domains are separated from the respective cyclic nucleotide binding domains by a cleft. This contrasts with the X-ray structure, which exhibits instead an asymmetric conformation. On the basis of electrostatics calculations, we propose that the symmetric structure in solution may be an important feature for DNA molecular recognition. (literal)
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