Determination of the Solution Structure of Malonyl-CoA by Two-Dimensional Nuclear Magnetic Resonance Spectroscopy and Dynamical Simulated Annealing Calculations

Jin Won Jung, Jae Hyung An, Yu Sam Kim, Eun Jung Bang, Weontae Lee

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

In order to understand the initial interaction of the substrates malonate, ATP, and CoA with malonyl-CoA synthetase, the catalytic product malonyl-CoA was characterized by NMR spectroscopy and molecular modeling. To assign proton and carbon chemical shifts, two-dimensional 1H-1H DQF-COSY and 1H-13C HMBC experiments were used. The structure of malonyl-CoA in the solution phase was determined based on distance constraints from NOESY and ROESY spectra. The structures were well-converged around the pantetheine region with the pairwise RMSD value of 0.08 nm. The solution structure exhibited a compact folded conformation with intramolecular hydrogen bonds among its carbonyl and hydroxyl groups. These findings will help us to understand the initial interaction of malonate and CoA with malonyl-CoA synthetase.

Original languageEnglish
Pages (from-to)288-293
Number of pages6
JournalJournal of Biochemistry and Molecular Biology
Volume32
Issue number3
Publication statusPublished - 1999 May 31

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Molecular Biology

Fingerprint Dive into the research topics of 'Determination of the Solution Structure of Malonyl-CoA by Two-Dimensional Nuclear Magnetic Resonance Spectroscopy and Dynamical Simulated Annealing Calculations'. Together they form a unique fingerprint.

  • Cite this