Reconstruction of protein structures from a vectorial representation.
We show that the contact map of the native structure of globular proteins can be reconstructed starting from the sole knowledge of the contact map's principal eigenvector, and present an exact algorithm for this purpose. Our algorithm yields a unique contact map for all 221 globular structures of PDBselect25 of length N</=120. We also show that the reconstructed contact maps allow in turn for the accurate reconstruction of the three-dimensional structure. These results indicate that the reduced vectorial representation provided by the principal eigenvector of the contact map is equivalent to the protein structure itself. This representation is expected to provide a useful tool in bioinformatics algorithms for protein structure comparison and alignment, as well as a promising intermediate step towards protein structure prediction.
Porto
Markus
M
Max-Planck-Institut für Physik komplexer Systeme, Nöthnitzer Strasse 38, 01187 Dresden, Germany.
Bastolla
Ugo
U
Roman
H Eduardo
HE
Vendruscolo
Michele
M
D000465:Algorithms; D019295:Computational Biology / Q000379:methods*; D017510:Protein Folding; D011506:Proteins / Q000737:chemistry*; D015842:Serine Proteinase Inhibitors / Q000737:chemistry
D011506:Proteins; D015842:Serine Proteinase Inhibitors