Algorithmic determination of core positions in the VL and VH domains of immunoglobulin molecules

J Comput Biol. 1998 Fall;5(3):467-77. doi: 10.1089/cmb.1998.5.467.

Abstract

We introduce a new algorithmic method for identifying the geometrical core of proteins that does not require the usual superposition of structures. A geometrical core is defined as the set of residues such that the C alpha (I) - C alpha (J) atom distances are identical in all structures of the protein family under study, where I and J are secondary structure positions in the structural units--strands, loops, or parts of them. The result of applying the algorithm to 53 Ig structures leads to the identification of two geometrical core sets of C alpha atom positions for the VL and VH domains. Applications of the core sets are described.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms*
  • Immunoglobulin Heavy Chains / chemistry*
  • Immunoglobulin Light Chains / chemistry*
  • Immunoglobulin Variable Region / chemistry*
  • Models, Chemical
  • Protein Conformation*

Substances

  • Immunoglobulin Heavy Chains
  • Immunoglobulin Light Chains
  • Immunoglobulin Variable Region