Abstract

Abstract The crystal structure of cyclo(l-histidyl-l-histidyl) was determined by X-ray diffraction techniques, and was refined to a final R index of 0.066 for 680 reflections. This showed that one imidazolyl group of this compound faces the piperazine ring(folded) whereas the other is kept away from the ring(unfolded). A calculation using the α-β coupling-constant data of this peptide obtained by an 1H NMR measurement shows that the ratio of a folded conformation to an unfolded one is 49:51 in D2O. Also, NMR investigations of zinc(II) and silver(I) complexes with this peptide were carried out in D2O.

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