Binding of beta-D-glucopyranosyl bismethoxyphosphoramidate to glycogen phosphorylase b: kinetic and crystallographic studies

Bioorg Med Chem. 2005 Feb 1;13(3):765-72. doi: 10.1016/j.bmc.2004.10.040.

Abstract

In an attempt to identify a new lead molecule that would enable the design of inhibitors with enhanced affinity for glycogen phosphorylase (GP), beta-D-glucopyranosyl bismethoxyphosphoramidate (phosphoramidate), a glucosyl phosphate analogue, was tested for inhibition of the enzyme. Kinetic experiments showed that the compound was a weak competitive inhibitor of rabbit muscle GPb (with respect to alpha-D-glucose-1-phosphate (Glc-1-P)) with a Ki value of 5.9 (+/-0.1) mM. In order to elucidate the structural basis of inhibition, we determined the structure of GPb complexed with the phosphoramidate at 1.83 A resolution. The complex structure reveals that the inhibitor binds at the catalytic site and induces significant conformational changes in the vicinity of this site. In particular, the 280s loop (residues 282-287) shifts 0.4-4.3 A (main-chain atoms) to accommodate the phosphoramidate, but these conformational changes do not lead to increased contacts between the inhibitor and the protein that would improve ligand binding.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Amides / metabolism*
  • Catalytic Domain
  • Glucose / analogs & derivatives*
  • Glucose / metabolism*
  • Glycogen Phosphorylase / metabolism*
  • Kinetics
  • Models, Molecular
  • Molecular Structure

Substances

  • Amides
  • beta-D-glucopyranosyl bismethoxyphosphoramidate
  • Glycogen Phosphorylase
  • Glucose