The energy landscape of adenylate kinase during catalysis

Nat Struct Mol Biol. 2015 Feb;22(2):124-31. doi: 10.1038/nsmb.2941. Epub 2015 Jan 12.

Abstract

Kinases perform phosphoryl-transfer reactions in milliseconds; without enzymes, these reactions would take about 8,000 years under physiological conditions. Despite extensive studies, a comprehensive understanding of kinase energy landscapes, including both chemical and conformational steps, is lacking. Here we scrutinize the microscopic steps in the catalytic cycle of adenylate kinase, through a combination of NMR measurements during catalysis, pre-steady-state kinetics, molecular-dynamics simulations and crystallography of active complexes. We find that the Mg(2+) cofactor activates two distinct molecular events: phosphoryl transfer (>10(5)-fold) and lid opening (10(3)-fold). In contrast, mutation of an essential active site arginine decelerates phosphoryl transfer 10(3)-fold without substantially affecting lid opening. Our results highlight the importance of the entire energy landscape in catalysis and suggest that adenylate kinases have evolved to activate key processes simultaneously by precise placement of a single, charged and very abundant cofactor in a preorganized active site.

Publication types

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

MeSH terms

  • Adenylate Kinase / chemistry*
  • Adenylate Kinase / metabolism*
  • Binding Sites
  • Catalysis
  • Catalytic Domain
  • Crystallography, X-Ray
  • Magnetic Resonance Spectroscopy
  • Models, Molecular

Substances

  • Adenylate Kinase

Associated data

  • PDB/3SR0
  • PDB/4CF7
  • PDB/4JKY
  • PDB/4JL5
  • PDB/4JL6
  • PDB/4JL8
  • PDB/4JLA
  • PDB/4JLB
  • PDB/4JLD
  • PDB/4JLO
  • PDB/4JLP