Conformational features of the C-terminal carboxyamidated pentadecapeptide of CCK ðS19HRISDRD½SO4–YMGWMDF33– NH2Þ were determined by NMR spectroscopy in a zwitterionic membrane-mimetic solvent system, composed of DPC micelles. The C-terminal octapeptide consisted of a well-defined pseudohelix that was nearly identical to the structure previously reported for nonsulfated CCK-8 in the same solvent system. N-terminal amino acids of CCK-15 were highly disordered, with no clear conformational preference. Extensive NOE-restrained molecular dynamics simulations of the CCK-15/CCK1–R complex suggested that almost all the experimentally determined intermolecular contact points provided by NMR, site-directed mutagenesis, and photoaffinity labeling could be simultaneously satisfied, when the N-terminus of the ligand is placed in close spatial proximity to the N-terminus of the receptor.

Molecular Modeling Studies of Sulfated Cholecystokinin-15 / C. GIRAGOSSIAN; S. STONE; A.M. PAPINI; L. MORODER; D. MIERKE. - In: BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS. - ISSN 0006-291X. - STAMPA. - 293:(2002), pp. 1053-1059.

Molecular Modeling Studies of Sulfated Cholecystokinin-15

PAPINI, ANNA MARIA;
2002

Abstract

Conformational features of the C-terminal carboxyamidated pentadecapeptide of CCK ðS19HRISDRD½SO4–YMGWMDF33– NH2Þ were determined by NMR spectroscopy in a zwitterionic membrane-mimetic solvent system, composed of DPC micelles. The C-terminal octapeptide consisted of a well-defined pseudohelix that was nearly identical to the structure previously reported for nonsulfated CCK-8 in the same solvent system. N-terminal amino acids of CCK-15 were highly disordered, with no clear conformational preference. Extensive NOE-restrained molecular dynamics simulations of the CCK-15/CCK1–R complex suggested that almost all the experimentally determined intermolecular contact points provided by NMR, site-directed mutagenesis, and photoaffinity labeling could be simultaneously satisfied, when the N-terminus of the ligand is placed in close spatial proximity to the N-terminus of the receptor.
2002
293
1053
1059
C. GIRAGOSSIAN; S. STONE; A.M. PAPINI; L. MORODER; D. MIERKE
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Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/308276
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