NMR and dynamical simulated annealing studies on the solution conformation of Urotensin II

• Published in: Biochimica et biophysica acta Vol. 1199; no. 2; pp. 115 - 122
• Main Authors: Bhaskaran, R., Arunkumar, A.I., Yu, Chin
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 02.03.1994; Elsevier
• Subjects: 2D-NMR; Amino Acid Sequence; Analytical, structural and metabolic biochemistry; Biological and medical sciences; Computer Simulation; Distance geometry; Dodecapeptide hormone; Dynamical simulated annealing; Fundamental and applied biological sciences. Psychology; Hydrogen Bonding; Magnetic Resonance Spectroscopy; Molecular Sequence Data; Protein Conformation; Protein hormones. Growth factors. Cytokines; Proteins; Solution conformation; Solutions; Urotensin II; Urotensins - chemistry; Dynamical simulated annealing; Urotensin II; Distance geometry; Dodecapeptide hormone; Solution conformation; 2D-NMR; Peptide hormone; Molecular dynamics; NMR spectrometry; Hormone releasing factor; Computer aid; Structural analysis; Conformation
• ISSN: 0304-4165; 0006-3002; 1872-8006
• DOI: 10.1016/0304-4165(94)90105-8

We determine the structure in solution of the vaso-constrictor hormone urotensin II (dodecapeptide) using nuclear magnetic resonance spectroscopy. Complete assignment of all proton resonances has been achieved and the structural information has been obtained from the interproton distance measurements derived from the nuclear Overhauser enhancement data. A combination of distance geometry and dynamical simulated annealing techniques was used to calculate the structure in solution. Nine resultant structures with fewer distance constraint violations were selected that satisfy the experimental restraints very well.a The conformation of the molecule in the cyclic hexapeptide segment (core region) is well-defined whereas the N-terminal segment is disordered. This result correlates very well with the earlier predictions about the biologically active and inactive roles played by the core and the N-terminal segment respectively.