二水合脱氧腺苷-3'-甲基膦酸酯-5'-胸苷（d-ApT·2H₂O）的分子结构，一种具有中性磷酸二酯主链的二核苷单磷酸。X射线晶体学研究。
Molecular structure of deoxyadenylyl-3'-methylphosphonate-5'-thymidine dihydrate, (d-ApT x 2H2O), a dinucleoside monophosphate with neutral phosphodiester backbone. An X-ray crystal study.
作者信息
Chacko K K, Lindner K, Saenger W, Miller P S
出版信息
Nucleic Acids Res. 1983 May 11;11(9):2801-14. doi: 10.1093/nar/11.9.2801.
Abstract
dApT, a modified deoxyribose dinucleoside phosphate with an uncharged methylphosphonate group, crystallizes as dihydrate in space group P2(1)2(1)2, a = 9.629(3), b = 20.884(6) and c = 14.173(4)A, Z = 4. The structure has been determined using 2176 X-ray diffractometer reflections and refined to a final R of 0.105. Torsion angles about P-O(5') and P-O(3') bonds are -91.8 degrees and 117.8 degrees. The former is in the normal (-)gauche range while the latter is eclipsed. Bases are oriented anti, the sugar of adenosine is puckered 2T3 (C(2')endo) whereas that of thymidine displays puckering disorder with major and minor occupancy sites. Major site is a half-chair 2T (C(2')endo-C(1')exo) and minor site an envelope 3T2 (C(3(1)endo). Adenine and thymine bases of symmetry related molecules form reversed Hoogsteen type base pairs, water molecules are disordered in the crystal lattice.
摘要
dApT是一种带有不带电荷的甲基膦酸酯基团的修饰脱氧核糖二磷酸核苷，以二水合物形式结晶，空间群为P2(1)2(1)2，a = 9.629(3)，b = 20.884(6)，c = 14.173(4)埃，Z = 4。该结构通过2176个X射线衍射仪反射数据确定，最终精修R值为0.105。围绕P - O(5')和P - O(3')键的扭转角分别为-91.8度和117.8度。前者处于正常的（-）gauche范围内，而后者呈重叠构象。碱基呈反式取向，腺苷的糖呈2T3构象（C(2')内式），而胸苷的糖存在构象无序，有主要和次要占据位点。主要位点是半椅式2T（C(2')内式 - C(1')外式），次要位点是信封式3T2（C(3(1)内式）。对称相关分子的腺嘌呤和胸腺嘧啶碱基形成反向Hoogsteen型碱基对，水分子在晶格中无序排列。
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