Campus Units
Biochemistry, Biophysics and Molecular Biology, Roy J. Carver Department of, Bioinformatics and Computational Biology, Baker Center for Bioinformatics and Biological Statistics
Document Type
Article
Publication Version
Accepted Manuscript
Publication Date
11-15-2005
Journal or Book Title
Proteins: Structure, Function, and Bioinformatics
Volume
61
Issue
3
First Page
513
Last Page
522
DOI
10.1002/prot.20638
Abstract
An angle Ω is defined to serve as a metric for global side-chain orientations, which reflects the orientation of the side chain relative to the radial vector from the center of the protein to an amino acid. The side-chain orientations of buried residues exhibit characteristically different orientations than do exposed residues, in both monomeric and dimeric structures. Overall, buried side chains point mostly inward, whereas surface side chains tend to point outward from the surface. This difference in behavior also correlates well with the residue hydrophobicity; so a global side-chain orientation can be viewed as a direct structural manifestation of hydrophobicity. When various solvent-accessible layers are considered, the behavior is relatively continuous between centrally located and exposed residues. In the case of interfacial residues between subunits, there are statistically significant differences between exposed residues and interface residues for ALA, ARG, ASN, ASP, GLU, HIS, LYS, THR, VAL, MET, PRO, and overall the interface residues have an increased tendency to point inward. Presumably, these substantial differences in orientations of side chains may be a manifestation of hydrophobic forces.
Copyright Owner
Wiley-Liss, Inc.
Copyright Date
2005
Language
en
File Format
application/pdf
Recommended Citation
Yan, Aimin and Jernigan, Robert L., "How Do Side Chains Orient Globally in Protein Structures?" (2005). Biochemistry, Biophysics and Molecular Biology Publications. 170.
https://lib.dr.iastate.edu/bbmb_ag_pubs/170
Included in
Biochemistry Commons, Bioinformatics Commons, Biophysics Commons, Molecular Biology Commons, Structural Biology Commons
Comments
This is the peer reviewed version of the following article: Yan, Aimin, and Robert L. Jernigan. "How do side chains orient globally in protein structures?." Proteins: Structure, Function, and Bioinformatics 61, no. 3 (2005): 513-522, which has been published in final form at doi: 10.1002/prot.20638. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving.