The ternary complex of antithrombin-anhydrothrombin-heparin reveals the basis of inhibitor specificity

Nat Struct Mol Biol. 2004 Sep;11(9):863-7. doi: 10.1038/nsmb810. Epub 2004 Aug 15.

Abstract

Antithrombin, the principal physiological inhibitor of the blood coagulation proteinase thrombin, requires heparin as a cofactor. We report the crystal structure of the rate-determining encounter complex formed between antithrombin, anhydrothrombin and an optimal synthetic 16-mer oligosaccharide. The antithrombin reactive center loop projects from the serpin body and adopts a canonical conformation that makes extensive backbone and side chain contacts from P5 to P6' with thrombin's restrictive specificity pockets, including residues in the 60-loop. These contacts rationalize many earlier mutagenesis studies on thrombin specificity. The 16-mer oligosaccharide is just long enough to form the predicted bridge between the high-affinity pentasaccharide-binding site on antithrombin and the highly basic exosite 2 on thrombin, validating the design strategy for this synthetic heparin. The protein-protein and protein-oligosaccharide interactions together explain the basis for heparin activation of antithrombin as a thrombin inhibitor.

Publication types

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

MeSH terms

  • Antithrombins / chemistry*
  • Binding Sites
  • Crystallography, X-Ray
  • Fibrinolytic Agents / pharmacology*
  • Glycosaminoglycans / chemistry
  • Heparin / chemistry*
  • Humans
  • Models, Chemical
  • Models, Molecular
  • Oligosaccharides / chemistry
  • Protein Binding
  • Protein Conformation
  • Protein Structure, Tertiary
  • Proteins / chemistry
  • Thrombin / chemistry*

Substances

  • Antithrombins
  • Fibrinolytic Agents
  • Glycosaminoglycans
  • Oligosaccharides
  • Proteins
  • Heparin
  • Thrombin