首页> 外文期刊>Journal of chemical crystallography >Regiospecificity of nucleotide-amino acid mating vs. water dynamics: a key to protein-nucleic acid assemblies: structure of unidecahydrated inosine-5'-monophosphate and L-glutamic acid (2C_(10)H_(13)N_4O_8P·C_5H_(11)NO_4·11H_2O) cocrystal at atomic
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Regiospecificity of nucleotide-amino acid mating vs. water dynamics: a key to protein-nucleic acid assemblies: structure of unidecahydrated inosine-5'-monophosphate and L-glutamic acid (2C_(10)H_(13)N_4O_8P·C_5H_(11)NO_4·11H_2O) cocrystal at atomic

机译:核苷酸-氨基酸交配的区域特异性与水动力学的关系:蛋白-核酸装配的关键:单水合肌苷5'-单磷酸和L-谷氨酸的结构(2C_(10)H_(13)N_4O_8P·C_5H_(11) NO_4·11H_2O)原子共晶

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摘要

The crystal structure of a unidecahydrated cocomplex between two Inosine-5'-monophosphates (IMP) and one L-glutamic acid has been determined by X-ray crystallographic methods. The crystal belongs to the monoclinic space group P2_1 with cell dimensions a = 8.650(1), b = 21.900(1), c = 12.370(1) A and β = 110.4°(9). This structure reveals extensive hydrogen bonding of glutamic acid to the nucleotide through direct and water-mediated interactions. The phosphate oxygens (O3B and O1B) seem to prefer nonspecific interaction with the functional sites of glutamic acid (OE2……O1B = 1.78 A, NA……O3B = 2.73 A, OH……O3B = 3.06 A), whereas the bases prefer specific (O……N3B = 2.88 A) binding. A solvent mediated N7A…W5…N7B hydrogen bond used for stabilization of the stacked purine bases has been observed as in other amino acid-nucleotide cocrystals. Glutamic acid occupies the same hydrophilic region in the nucleotide cocrystal as was found in glutamineinosine monophosphate (Gln-IMP) and in serine-inosine monophosphate (Ser-IMP) complexes through substantial replacement of free and bound water molecules. This points to the dynamic hydrogen bonding nature of the water molecules and their stereochemical cooperation for the placement of amino acid through the polycoordination within the crystal.
机译:已经通过X射线晶体学方法确定了两种肌苷-5'-单磷酸酯(IMP)和一种L-谷氨酸之间的不饱和共配合物的晶体结构。晶体属于单斜晶空间群P2_1,晶胞尺寸为a = 8.650(1),b = 21.900(1),c = 12.370(1)A和β= 110.4°(9)。该结构揭示了通过直接和水介导的相互作用,谷氨酸广泛地氢键合至核苷酸。磷酸氧(O3B和O1B)似乎更喜欢与谷氨酸的功能位点进行非特异性相互作用(OE2……O1B = 1.78 A,NA……O3B = 2.73 A,OH……O3B = 3.06 A),而碱则更喜欢(O……N3B = 2.88 A)特异性结合。如在其他氨基酸-核苷酸共晶体中一样,已经观察到用于稳定堆叠的嘌呤碱基的溶剂介导的N7A…W5…N7B氢键。谷氨酸在核苷酸共晶体中的亲水区域与谷氨酰胺化单磷酸(Gln-IMP)和丝氨酸-肌苷单磷酸(Ser-IMP)络合物中的游离区域和游离水分子基本相同。这表明了水分子的动态氢键键合性质及其通过氨基酸在晶体内通过多配位而放置氨基酸的立体化学配合。

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