title: High-resolution neutron structure of nicotinamide adenine dinucleotide.
abstract: The structure of the free-acid form of the coenzyme NAD(+) was determined at 100 K from a single-crystal neutron experiment. NAD(+) is the oxidized form of the coenzyme redox pair NAD(+)/NADH and plays an important role in the catalysis of biological processes. The molecule crystallizes in space group P1 with one NAD(+) and four water molecules per unit cell. The structure is compared with the previous X-ray models of NAD(+) [Reddy et al. (1981), J. Am. Chem. Soc. 103, 907-914; Parthasarathy & Fridey (1984b), Science, 226, 969-971; Guillot et al. (2000), Acta Cryst. C56, 726-728]. The crystal packing and the hydrogen-bond pattern are discussed as well as four short C-H.O contacts involving the pyridine and adenine rings. The structure displays stereochemical distortions owing to the hydrogen bonding and crystal-packing constraints, reflecting the adaptability of the NAD(+) molecule in various chemical environments.
authors: Laboratoire de Cristallographie et de Modélisation des Matériaux Minéraux et Biologiques (LCM3B), CNRS ESA 7036, UHP Faculté des Sciences, BP 239, 54506 Vandoeuvre-les-Nancy CEDEX, France.
authors: B
authors: B
authors: Guillot
authors: C
authors: C
authors: Lecomte
authors: A
authors: A
authors: Cousson
authors: C
authors: C
authors: Scherf
authors: C
authors: C
authors: Jelsch
mesh_terms: D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008958:Models, Molecular; D009243:NAD / Q000737:chemistry*; D009502:Neutrons; D011487:Protein Conformation
chemical_list: D009243:NAD