Ab initio modeling of the herpesvirus VP26 core domain assessed by CryoEM density

PLoS Comput Biol. 2006 Oct 27;2(10):e146. doi: 10.1371/journal.pcbi.0020146. Epub 2006 Sep 27.

Abstract

Efforts in structural biology have targeted the systematic determination of all protein structures through experimental determination or modeling. In recent years, 3-D electron cryomicroscopy (cryoEM) has assumed an increasingly important role in determining the structures of these large macromolecular assemblies to intermediate resolutions (6-10 A). While these structures provide a snapshot of the assembly and its components in well-defined functional states, the resolution limits the ability to build accurate structural models. In contrast, sequence-based modeling techniques are capable of producing relatively robust structural models for isolated proteins or domains. In this work, we developed and applied a hybrid modeling approach, utilizing cryoEM density and ab initio modeling to produce a structural model for the core domain of a herpesvirus structural protein, VP26. Specifically, this method, first tested on simulated data, utilizes the cryoEM density map as a geometrical constraint in identifying the most native-like models from a gallery of models generated by ab initio modeling. The resulting model for the core domain of VP26, based on the 8.5-A resolution herpes simplex virus type 1 (HSV-1) capsid cryoEM structure and mutational data, exhibited a novel fold. Additionally, the core domain of VP26 appeared to have a complementary interface to the known upper-domain structure of VP5, its cognate binding partner. While this new model provides for a better understanding of the assembly and interactions of VP26 in HSV-1, the approach itself may have broader applications in modeling the components of large macromolecular assemblies.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Absorptiometry, Photon / methods*
  • Amino Acid Sequence
  • Capsid Proteins / chemistry*
  • Capsid Proteins / ultrastructure*
  • Computer Simulation
  • Cryoelectron Microscopy / methods*
  • Crystallography / methods
  • Models, Chemical*
  • Models, Molecular*
  • Molecular Sequence Data
  • Protein Conformation
  • Protein Structure, Tertiary

Substances

  • Capsid Proteins
  • capsid protein VP26, herpes simplex virus type 1

Associated data

  • PDB/1NO7
  • PDB/1QGT
  • SWISSPROT/P10219
  • SWISSPROT/P10220