High-resolution neutron structure of nicotinamide adenine dinucleotide
High-resolution neutron structure of nicotinamide adenine dinucleotide
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DOI：
10.1107/s0907444901007120
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发表时间：
2001-07-01
影响因子：
2.2
通讯作者：
Jelsch, C
中科院分区：
文献类型：
--
作者：
Guillot, B;Lecomte, C;Jelsch, C
辅酶NAD（+）的游离酸形式的结构在100 K下由单晶中子实验确定。NAD（+）是辅酶氧化还原对NAD（+）/NADH的氧化形式，在生物过程的催化中起着重要作用。该分子在空间群P1中结晶，每个晶胞具有一个NAD（+）和四个水分子。将该结构与NAD（+）的先前X射线模型[Reddy等人（1981），J. Am. 103，907-914; Parthasarathy & Fridey（1984 b），Science，226，969-971; Guillot等人（2000），Acta Cryst.C56，726-728]。讨论了晶体的堆积和氢键模式，以及四个短的C-H键。涉及吡啶和腺嘌呤环的O接触。由于氢键和晶体堆积的限制，该结构显示出立体化学畸变，反映了NAD（+）分子在各种化学环境中的适应性。
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.