Structure of human thymidylate synthase under low-salt conditions

Acta Crystallogr D Biol Crystallogr. 2005 May;61(Pt 5):622-7. doi: 10.1107/S0907444905005895. Epub 2005 Apr 20.

Abstract

Human thymidylate synthase, a target in cancer chemotherapy, was crystallized from PEG 3350 with 30 mM ammonium sulfate (AS) in the crystallization medium. The crystals are isomorphous with the high-salt crystals ( approximately 2.0 M AS) and the structure has been solved and refined (R = 22.6%, R(free) = 24.3%) at 1.8 A resolution. The high- and low-AS-concentration structures are quite similar, with loop 181-197 is in the inactive conformation. Also, residues 95-106 and 129-135 (eukaryotic inserts region) show high mobility as assessed by poor electron density and high values of crystallographic temperature factors (residues 1-25 and 108-129 are disordered in both structures). The high mobility of this region may reflect the situation at physiological ionic strength. Of the four sulfate ions observed bound at 2.0 M AS, only two are present at 30 mM AS. The inactive conformation appears to be stabilized by the side chain of Val3 or a leucine residue from the disordered regions. The low-salt conditions of these crystals should be much more suitable for the study of thymidylate synthase inhibitors, especially those that utilize sulfate-binding sites to stabilize the inactive conformation of loop 181-197.

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

MeSH terms

  • Computer Graphics
  • Crystallization
  • Crystallography, X-Ray
  • Data Interpretation, Statistical
  • Electrophoresis, Polyacrylamide Gel
  • Humans
  • Models, Molecular
  • Protein Conformation
  • Recombinant Proteins / biosynthesis
  • Sulfates / chemistry
  • Thymidylate Synthase / biosynthesis
  • Thymidylate Synthase / chemistry*

Substances

  • Recombinant Proteins
  • Sulfates
  • Thymidylate Synthase