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Related Experiment Videos

Experimental charge density and electrostatic potential in nicotinamide.

Miwa1, Mizuno, Tsuchida

  • 1Faculty of Pharmaceutical Sciences, Kyoto University, Sakyo-ku, Kyoto 606-11, Japan.

Acta Crystallographica. Section B, Structural Science
|August 6, 2000
PubMed
Summary
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The crystal structure of nicotinamide (3-pyridinecarboxamide) was precisely determined. Its asymmetric electrostatic potential, influenced by molecular conformation, explains the stereospecificity of hydride transfer in NAD+/NADH oxidoreduction.

Area of Science:

  • Crystallography
  • Quantum Chemistry
  • Biochemistry

Background:

  • Nicotinamide is a crucial component of NAD+/NADH coenzymes.
  • Understanding its electronic structure is key to elucidating biological redox reactions.

Purpose of the Study:

  • To determine the accurate crystal structure of nicotinamide.
  • To investigate the molecule's electrostatic properties and their relation to biological function.

Main Methods:

  • X-ray and neutron diffraction experiments for crystal structure determination.
  • Maximum entropy method for electron distribution analysis.
  • Fourier convolution for electrostatic potential calculation.

Main Results:

  • Precise crystal structure of nicotinamide (C(6)H(6)N(2)O) determined.

Related Experiment Videos

  • Asymmetric electrostatic potential field observed, linked to carboxamide group rotation.
  • Positive potential peak at C4 atom correlates with stereospecific hydride transfer.

    • Conclusions:

    • Molecular conformation dictates nicotinamide's electrostatic properties.
    • The observed potential asymmetry provides insight into the stereospecificity of NAD+/NADH oxidoreduction.