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KMID : 0380219990320030288
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Journal of Biochemistry and Molecular Biology
1999 Volume.32 No. 3 p.288 ~ p.293
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Determination of the Solution Structure of Malonyl-CoA by Two-Dimensional Nuclear Magnetic Resonance Spectroscopy and Dynamical Simulated Annealing Calculations
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Jung Jin-Won
An Jae-Hyung
Kim Yu-Sam
Bang Eun-Jung
Lee Weon-Tae
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Abstract
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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-13H 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.
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KEYWORD
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Malonyl-CoA, Malonyl-CoA Synthetase, NMR, Simulated annealing
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