Structural differences between the putative carbohydrate-recognition domains of human IL-1 alpha, IL-1 beta and IL-1 receptor antagonist obtained by in silico modeling

Glycoconj J. 2007 Jul;24(4-5):183-93. doi: 10.1007/s10719-006-9021-0. Epub 2007 Mar 6.

Abstract

In a previous report (Cebo et al. J Biol Chem 276 (2001) 5685-5691), it was established that biologically active recombinant human IL-1alpha and IL-1beta had different carbohydrate-binding properties. IL-1alpha recognized a di-antennary N-glycan with two alpha2-3-linked sialic acid residues, whereas IL-1beta recognized the GM(4), a alpha2-3-linked sialylated glycosphingolipid. These different carbohydrate-binding properties of two interleukins binding to the same receptor (IL-1R) could explain why these molecules had different biological effects and cell specificities. Molecular modeling of the ligands and in silico docking experiments defined putative carbohydrate-recognition domains localized in the same area of the two molecules, a domain different from that defined as the type I IL-1R binding domain. The calculated pattern of hydrogen bonding and of van der Waals interactions fulfilled the essential features observed for calcium-independent lectins (mammalian, viral or bacterial). The analysis of the same domain of the third members of this family of molecules, the IL-1R-antagonist, indicated it did not fulfill the criteria for carbohydrate-recognition domains. It is proposed that its role as a pure antagonist is due to the absence of lectin activity and consequently explained its inability to associate IL-1R with other surface molecular complexes necessary for signaling.

MeSH terms

  • Animals
  • Carbohydrate Sequence
  • Carbohydrates / chemistry*
  • Computer Simulation
  • Humans
  • Interleukin 1 Receptor Antagonist Protein / chemistry*
  • Interleukin 1 Receptor Antagonist Protein / metabolism
  • Interleukin-1alpha / chemistry*
  • Interleukin-1alpha / genetics
  • Interleukin-1alpha / metabolism
  • Interleukin-1beta / chemistry*
  • Interleukin-1beta / genetics
  • Interleukin-1beta / metabolism
  • Lectins / metabolism
  • Ligands
  • Models, Molecular
  • Molecular Conformation
  • Molecular Sequence Data
  • Protein Binding
  • Protein Structure, Tertiary
  • Receptors, Interleukin-1 / chemistry*
  • Receptors, Interleukin-1 / metabolism
  • Recombinant Proteins / chemistry
  • Recombinant Proteins / genetics

Substances

  • Carbohydrates
  • Interleukin 1 Receptor Antagonist Protein
  • Interleukin-1alpha
  • Interleukin-1beta
  • Lectins
  • Ligands
  • Receptors, Interleukin-1
  • Recombinant Proteins