Conformational transitions of human calcitonin
(hCT) during fibril formation in the acidic and neutral
conditions were investigated by high-resolution solid-state
13C NMR spectroscopy. In aqueous acetic acid
solution (pH 3.3), a local α-helical form is present
around Gly10, whereas a random coil form is dominant as
viewed from Phe22, Ala26, and Ala31 in the monomer form
on the basis of the 13C chemical shifts. On
the other hand, a local β-sheet form as viewed from
Gly10 and Phe22, and both β-sheet and random coil as
viewed from Ala26 and Ala31 were detected in the fibril
at pH 3.3. The results indicate that conformational transitions
from α-helix to β-sheet, and from random coil to
β-sheet forms occurred in the central and C-terminus
regions, respectively, during the fibril formation. The
increased 13C resonance intensities of fibrils
after a certain delay time suggests that the fibrillation
can be explained by a two-step reaction mechanism in which
the first step is a homogeneous association to form a nucleus,
and the second step is an autocatalytic heterogeneous fibrillation.
In contrast to the fibril at pH 3.3, the fibril at pH 7.5
formed a local β-sheet conformation at the central
region and exhibited a random coil at the C-terminus region.
Not only a hydrophobic interaction among the amphiphilic
α-helices, but also an electrostatic interaction between
charged side chains can play an important role for the
fibril formation at pH 7.5 and 3.3 acting as electrostatically
favorable and unfavorable interactions, respectively. These
results suggest that hCT fibrils are formed by stacking
antiparallel β-sheets at pH 7.5 and a mixture of antiparallel
and parallel β-sheets at pH 3.3.