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J Phys Chem B. 2012 Jun 14;116(23):6854-61. doi: 10.1021/jp212612t. Epub 2012 Mar 30.

Fitting multimeric protein complexes into electron microscopy maps using 3D Zernike descriptors.

Author information

1
Department of Computer Science, Purdue University, West Lafayette, Indiana 47907, USA.

Abstract

A novel computational method for fitting high-resolution structures of multiple proteins into a cryoelectron microscopy map is presented. The method named EMLZerD generates a pool of candidate multiple protein docking conformations of component proteins, which are later compared with a provided electron microscopy (EM) density map to select the ones that fit well into the EM map. The comparison of docking conformations and the EM map is performed using the 3D Zernike descriptor (3DZD), a mathematical series expansion of three-dimensional functions. The 3DZD provides a unified representation of the surface shape of multimeric protein complex models and EM maps, which allows a convenient, fast quantitative comparison of the three-dimensional structural data. Out of 19 multimeric complexes tested, near native complex structures with a root-mean-square deviation of less than 2.5 Å were obtained for 14 cases while medium range resolution structures with correct topology were computed for the additional 5 cases.

PMID:
22417139
PMCID:
PMC3376205
DOI:
10.1021/jp212612t
[Indexed for MEDLINE]
Free PMC Article

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