Conformation and mode of membrane interaction in cyclotides. Spatial structure of kalata B1 bound to a dodecylphosphocholine micelle.

The numbering is arbitrary as peptide is cyclic,
original numbering starts from S18.

Cyclic peptide with cys knot - cyclotide

peptide is bound to DPC micelle, or free in D2O solution

Both 1H chemical shifts for DPC solution, and 1H 13C chemical shifts for D2O
solution (natural abundance)

Structure of cyclotide Kalata B1 in DPC micelles solution

simulated annealing in torsion angle space

structure of KB1 in aqueous solution (ladder)

NMR structure of [Ala1,15]kalata B1 (knot)