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This article is part of the supplement: Proceedings of the 21st International Conference on Genome Informatics (GIW2010)

Open Access Open Badges Research

Improved protein surface comparison and application to low-resolution protein structure data

Lee Sael1 and Daisuke Kihara123*

Author Affiliations

1 Department of Computer Science, Purdue University, 305 North University Street, West Lafayette, IN, 47907, USA

2 Department of Biological Sciences, Purdue University, Hockmyer Hall of Structural Biology, 249 S. Martin Jischke Drive, West Lafayette, IN, 47907, USA

3 Markey Center for Structural Biology, Purdue University, Hockmyer Hall of Structural Biology, 249 S. Martin Jischke Drive, West Lafayette, IN, 47907, USA

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BMC Bioinformatics 2010, 11(Suppl 11):S2  doi:10.1186/1471-2105-11-S11-S2

Published: 14 December 2010



Recent advancements of experimental techniques for determining protein tertiary structures raise significant challenges for protein bioinformatics. With the number of known structures of unknown function expanding at a rapid pace, an urgent task is to provide reliable clues to their biological function on a large scale. Conventional approaches for structure comparison are not suitable for a real-time database search due to their slow speed. Moreover, a new challenge has arisen from recent techniques such as electron microscopy (EM), which provide low-resolution structure data. Previously, we have introduced a method for protein surface shape representation using the 3D Zernike descriptors (3DZDs). The 3DZD enables fast structure database searches, taking advantage of its rotation invariance and compact representation. The search results of protein surface represented with the 3DZD has showngood agreement with the existing structure classifications, but some discrepancies were also observed.


The three new surface representations of backbone atoms, originally devised all-atom-surface representation, and the combination of all-atom surface with the backbone representation are examined. All representations are encoded with the 3DZD. Also, we have investigated the applicability of the 3DZD for searching protein EM density maps of varying resolutions. The surface representations are evaluated on structure retrieval using two existing classifications, SCOP and the CE-based classification.


Overall, the 3DZDs representing backbone atoms show better retrieval performance than the original all-atom surface representation. The performance further improved when the two representations are combined. Moreover, we observed that the 3DZD is also powerful in comparing low-resolution structures obtained by electron microscopy.