Abstract

The conformation of [Ile7]angiotensin III was studied in aqueous and micellar [dodecylphosphocholine(DPC)] media by 2D NMR and molecular dynamics (MD) simulation techniques. Complete resonance assignments were made using a combination of DQF-COSY, TOCSY and ROESY or NOESY spectra. The NMR parameters, chemical shifts and the pattern of intra- and inter-residue NOEs were used for the characterization of secondary structure. Restrained MD simulations with IRMA (iterative relaxation matrix approach)-refined NMR distances show that the molecule acquires an extended conformation in water. However, interaction with DPC micelles induces a bend in the molecule at the Ile4 position. Copyright © 1999 John Wiley & Sons, Ltd.

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