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

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Malonyl Coenzyme A
Coenzyme A
Simulated annealing
Nuclear magnetic resonance spectroscopy
Pantetheine
Magnetic Resonance Spectroscopy
Molecular modeling
Chemical shift
Hydroxyl Radical
Conformations
Protons
Hydrogen
Hydrogen bonds
Carbon
Adenosine Triphosphate
Substrates
Experiments
malonyl-CoA synthetase
malonic acid

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Molecular Biology

Cite this

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Determination of the Solution Structure of Malonyl-CoA by Two-Dimensional Nuclear Magnetic Resonance Spectroscopy and Dynamical Simulated Annealing Calculations. / Jung, Jin Won; An, Jae Hyung; Kim, Yu Sam; Bang, Eun Jung; Lee, Weontae.

In: Journal of Biochemistry and Molecular Biology, Vol. 32, No. 3, 31.05.1999, p. 288-293.

Research output: Contribution to journalArticle

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