A transition-state analogue reduces protein dynamics in hypoxanthine-guanine phosphoribosyltransferase

Biochemistry. 2001 Jul 10;40(27):8043-54. doi: 10.1021/bi010203f.

Abstract

Hypoxanthine-guanine phosphoribosyltransferase (HGPRT) is the key enzyme in purine base salvage in humans and in purine auxotrophs, including Plasmodium falciparum, the leading cause of malaria. Hydrogen/deuterium (H/D) exchange into amide bonds, quantitated by on-line HPLC and mass spectrometry, has been used to compare the dynamic and conformational properties of human HGPRT alone, the HGPRT-GMP-Mg(2+) complex, the HGPRT-IMP-MgPPi <==> HGPRT-Hx-MgPRPP equilibrating mixture, and the transition-state analogue complex HGPRT-ImmGP-MgPPi. The rate and extent of H/D exchange of 26 peptic peptides, spanning 91% of the primary structure, have been monitored. Human HGPRT has 207 amide H/D exchange sites. After 1 h in D2O, HGPRT alone exchanges 160, HGPRT-GMP-Mg(2+) exchanges 154, the equilibrium complex exchanges 139, and the transition-state analogue complex exchanges 126 of these amide protons. H/D exchange rates are correlated with structure for peptides in (1) catalytic site loops, (2) a connected peptide of the subunit interface of the tetramer, and (3) a loop buried in the catalytic site. Structural properties related to H/D exchange are defined from crystallographic studies of the HGPRT-GMP-Mg(2+) and HGPRT-ImmGP-MgPPi complexes. Transition-state analogue binding strengthens the interaction between subunits and tightens the catalytic site loops. The solvent exchange dynamics in specific peptides correlates with hydrogen bond patterns, solvent access, crystallographic B-factors, and ligand exchange rates. Solvent exchange reveals loop dynamics in the free enzyme, Michaelis complexes, and the complex with the bound transition-state analogue. Proton transfer paths, rather than dynamic motion, are required to explain exchange into a buried catalytic site peptide in the complex with the bound transition-state analogue.

Publication types

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

MeSH terms

  • Amino Acid Sequence
  • Binding Sites
  • Catalytic Domain
  • Chromatography, High Pressure Liquid
  • Deuterium / metabolism
  • Diphosphates / chemistry
  • Enzyme Inhibitors / chemistry*
  • Humans
  • Hypoxanthine Phosphoribosyltransferase / antagonists & inhibitors*
  • Hypoxanthine Phosphoribosyltransferase / chemistry*
  • Hypoxanthine Phosphoribosyltransferase / metabolism
  • Isoleucine / chemistry
  • Leucine / chemistry
  • Macromolecular Substances
  • Magnesium / chemistry
  • Magnesium Compounds / chemistry
  • Mass Spectrometry
  • Molecular Sequence Data
  • Pepsin A / metabolism
  • Peptide Fragments / antagonists & inhibitors
  • Peptide Fragments / chemistry
  • Peptide Fragments / metabolism
  • Phenylalanine / chemistry
  • Protons
  • Pyrimidinones / chemistry*
  • Pyrroles / chemistry*

Substances

  • Diphosphates
  • Enzyme Inhibitors
  • Macromolecular Substances
  • Magnesium Compounds
  • Peptide Fragments
  • Protons
  • Pyrimidinones
  • Pyrroles
  • immucillin G
  • Isoleucine
  • Phenylalanine
  • magnesium pyrophosphate
  • Deuterium
  • Hypoxanthine Phosphoribosyltransferase
  • Pepsin A
  • Leucine
  • Magnesium