1OMK: The Crystal Structure Of D(cacg(5iu)g)

Citation:
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 A. Refinement in the resolution range 20-1.3 A 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.
PDB ID: 1OMKDownload
MMDB ID: 50660
PDB Deposition Date: 2003/2/25
Updated in MMDB: 2017/11
Experimental Method:
x-ray diffraction
Resolution: 1.3  Å
Biological Unit for 1OMK: dimeric; determined by author
Molecular Components in 1OMK
Label Count Molecule
Nucleotide(1 molecule)
2
5'-d(*cp*ap*cp*gp*(5iu)p*g)-3'
Molecule annotation
Chemicals (2 molecules)
1
2
* Click molecule labels to explore molecular sequence information.

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