Loop Electrostatics Asymmetry Modulates the Preexisting Conformational Equilibrium in Thrombin

Biochemistry. 2016 Jul 19;55(28):3984-94. doi: 10.1021/acs.biochem.6b00385. Epub 2016 Jul 6.

Abstract

Thrombin exists as an ensemble of active (E) and inactive (E*) conformations that differ in their accessibility to the active site. Here we show that redistribution of the E*-E equilibrium can be achieved by perturbing the electrostatic properties of the enzyme. Removal of the negative charge of the catalytic Asp102 or Asp189 in the primary specificity site destabilizes the E form and causes a shift in the 215-217 segment that compromises substrate entrance. Solution studies and existing structures of D102N document stabilization of the E* form. A new high-resolution structure of D189A also reveals the mutant in the collapsed E* form. These findings establish a new paradigm for the control of the E*-E equilibrium in the trypsin fold.

Publication types

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

MeSH terms

  • Biocatalysis
  • Crystallography, X-Ray
  • Humans
  • Molecular Dynamics Simulation
  • Protein Conformation
  • Static Electricity*
  • Thrombin / chemistry*
  • Thrombin / metabolism

Substances

  • Thrombin