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Exploration of the influence of 5-iodo-2'-deoxyuridine incorporation on the structure of d[CACG(IDU)G]

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Abstract
The first antiviral nucleoside 5-iodo-2'-deoxyuridine (IDU) against herpes simplex virus type 1 and type 2 is a thymidine analogue, i.e. the C5 methyl group is replaced by an I atom. The structure of the self-complementary hexamer d[CACG(IDU)G] was determined by single-crystal X-ray diffraction techniques. The orthorhombic crystals belong to space group P2(1)2(1)2(1), with unit-cell parameters a = 18.16, b = 30.03, c = 41.99 Angstrom. Refinement in the resolution range 20 - 1.3 Angstrom converged with a final R1 = 0.167, including 43 water molecules and two cobalt hexammine complexes. The incorporation of a large I atom has only minor consequences for the overall structure as is noticed in the IDU . A base pairs, which are of the common Watson - Crick type. To contribute to the still puzzling mechanism of this historically important agent, details of base stacking, helical parameters, hydration etc. have been studied. A general scheme of cobalt hexammine-binding modes in Z-DNA is provided, revealing similar binding modes for the reported structure.
Keywords
Z-DNA, TYPE-1 THYMIDINE KINASE, CRYSTAL-STRUCTURE, BASE-PAIRS, FORM, RESOLUTION

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Chicago
Schuerman, Geertrui, Kristof Van Hecke, and Luc Van Meervelt. 2003. “Exploration of the Influence of 5-iodo-2’-deoxyuridine Incorporation on the Structure of d[CACG(IDU)G].” Acta Crystallographica Section D-biological Crystallography 59 (8): 1525–1528.
APA
Schuerman, G., Van Hecke, K., & Van Meervelt, L. (2003). Exploration of the influence of 5-iodo-2’-deoxyuridine incorporation on the structure of d[CACG(IDU)G]. ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY, 59(8), 1525–1528.
Vancouver
1.
Schuerman G, Van Hecke K, Van Meervelt L. Exploration of the influence of 5-iodo-2’-deoxyuridine incorporation on the structure of d[CACG(IDU)G]. ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY. 2003;59(8):1525–8.
MLA
Schuerman, Geertrui, Kristof Van Hecke, and Luc Van Meervelt. “Exploration of the Influence of 5-iodo-2’-deoxyuridine Incorporation on the Structure of d[CACG(IDU)G].” ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY 59.8 (2003): 1525–1528. Print.
@article{2046065,
  abstract     = {The first antiviral nucleoside 5-iodo-2'-deoxyuridine (IDU) against herpes simplex virus type 1 and type 2 is a thymidine analogue, i.e. the C5 methyl group is replaced by an I atom. The structure of the self-complementary hexamer d[CACG(IDU)G] was determined by single-crystal X-ray diffraction techniques. The orthorhombic crystals belong to space group P2(1)2(1)2(1), with unit-cell parameters a = 18.16, b = 30.03, c = 41.99 Angstrom. Refinement in the resolution range 20 - 1.3 Angstrom converged with a final R1 = 0.167, including 43 water molecules and two cobalt hexammine complexes. The incorporation of a large I atom has only minor consequences for the overall structure as is noticed in the IDU . A base pairs, which are of the common Watson - Crick type. To contribute to the still puzzling mechanism of this historically important agent, details of base stacking, helical parameters, hydration etc. have been studied. A general scheme of cobalt hexammine-binding modes in Z-DNA is provided, revealing similar binding modes for the reported structure.},
  author       = {Schuerman, Geertrui and Van Hecke, Kristof and Van Meervelt, Luc},
  issn         = {0907-4449},
  journal      = {ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY},
  keyword      = {Z-DNA,TYPE-1 THYMIDINE KINASE,CRYSTAL-STRUCTURE,BASE-PAIRS,FORM,RESOLUTION},
  language     = {eng},
  number       = {8},
  pages        = {1525--1528},
  title        = {Exploration of the influence of 5-iodo-2'-deoxyuridine incorporation on the structure of d[CACG(IDU)G]},
  url          = {http://dx.doi.org/10.1107/S0907444903012381},
  volume       = {59},
  year         = {2003},
}

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