title: The tumour necrosis factor as a mediator of vessel inflammation: importance of exposed receptor residues for its neutralization.
abstract: BACKGROUND
  The analysis of the macromolecular tumour necrosis factor (TNF)-receptor interface helps to understand the antigenicity of this inflammatory protein.
  
  
  METHODS
  The calculations are based on structural data from the protein database. The residues of the macromolecular interface are identified in the interface contact matrix, a plot of pair-wise interactions between adjacent residues in the TNF-receptor complex. Starting from the matrix elements, the most exposed residues of the receptor, together with their relative contribution to the interface, are determined. This is done by Voronoi tessellation, a unique and well defined partition of the protein into polyhedral cells defining the proprietary space of the associated amino acid and its contact faces with neighboured residue cells.
  
  
  RESULTS
  Several interfacial receptor residues, contributing with a total amount of 63% to the macromolecular interface, could be identified.
  
  
  CONCLUSIONS
  Based on the assumption that residues with higher interfacial exposure values are playing the most important role in TNF-receptor complex, they will be the original material for further developments in engineering more efficient TNF blockers.
authors: Medical University of Graz, Graz, Austria. marco.wiltgen@medunigraz.at
authors: Marco
authors: M
authors: Wiltgen
authors: Karlheinz
authors: K
authors: Tscheliessnigg
authors: Gernot P
authors: GP
authors: Tilz
mesh_terms: D000818:Animals; D030562:Databases, Protein; D006801:Humans; D018836:Inflammation Mediators / Q000737:chemistry*; D008958:Models, Molecular; D017434:Protein Structure, Tertiary; D018124:Receptors, Tumor Necrosis Factor / Q000737:chemistry*; D014657:Vasculitis
chemical_list: D018836:Inflammation Mediators; D018124:Receptors, Tumor Necrosis Factor