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J Comput Biol. 2005 Jul-Aug;12(6):777-95.

Wrap-and-Pack: a new paradigm for beta structural motif recognition with application to recognizing beta trefoils.

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Computer Science and Artificial Intelligence Lab, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.


A method is presented that uses beta-strand interactions at both the sequence and the atomic level, to predict beta-structural motifs of protein sequences. A program called Wrap-and- Pack implements this method and is shown to recognize beta-trefoils, an important class of globular beta-structures, in the Protein Data Bank with 92% specificity and 92.3% sensitivity in cross-validation. It is demonstrated that Wrap-and-Pack learns each of the ten known SCOP beta-trefoil families, when trained primarily on beta-structures that are not beta-trefoils, together with three-dimensional structures of known beta-trefoils from outside the family. Wrap-and-Pack also predicts many proteins of unknown structure to be beta-trefoils. The computational method used here may generalize to other beta-structures for which strand topology and profiles of residue accessibility are well conserved.

[Indexed for MEDLINE]

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