Structural studies of adipokinetic hormones in water and DPC micelle solution using NMR distance restrained molecular dynamics

- Secondary structures of insect AKH peptides Declu-CC and Melme-CC have been determined in water and DPC micelle solution.
- Experimental NMR results are compared with molecular dynamics simulation results.
- The resulting structures are related to the biological activity of the two peptides in the locust lipid bioassay.
- The orientation of residue 7 is of critical importance.
- Declu-AKH docks to an AKH receptor with a free energy of binding of −38.5 kJ/mol.