1ag3

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{{STRUCTURE_1ag3| PDB=1ag3 | SCENE= }}
{{STRUCTURE_1ag3| PDB=1ag3 | SCENE= }}
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'''DUPLEX OLIGODEOXYNUCLEOTIDE CONTAINING PROPANODEOXYGUANOSINE OPPOSITE A TWO-BASE DELETION, NMR, MINIMIZED AVERAGE STRUCTURE'''
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===DUPLEX OLIGODEOXYNUCLEOTIDE CONTAINING PROPANODEOXYGUANOSINE OPPOSITE A TWO-BASE DELETION, NMR, MINIMIZED AVERAGE STRUCTURE===
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==Overview==
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Structural refinement from solution 1H NMR data was performed on the 5'-d[ATCGC(PdG)-CGGCATG]-3'.5'-d[CATGCCGCGAT]-3' duplex, in which the adducted oligodeoxynucleotide containing the exocyclic lesion 1,N2-propano-2'-deoxyguanosine (PdG) was annealed with the complementary strand which contained a CpG deletion. The resulting duplex required PdG and one adjacent cytosine to be unpaired. A total of 352 distances were utilized to restrain molecular dynamics calculations, of which 264 were NOE-derived. These distances were calculated using complete relaxation matrix methods from hybrid matrices, which were comprised of the experimentally determined distances and additional distances derived from either A-form or B-form DNA. A simulated annealing protocol combined with the distance restraints was able to refine a single structure with an average rms deviation of &lt; 1.35 A. The accuracy of the refined structure was assessed using full relaxation matrix calculations, which gave good agreement with measured NOE intensities. PdG was found to be stacked into the helix below base pair C3.G18, whereas C5 was found to be unpaired and extruded toward the major groove and parallel to base pair G6.C17. This created a localized bend in the DNA helix of approximately 20-35 degrees at the junction between PdG and C5. The bending corroborated previous assays performed on this modified sequence [Moe, J. G., Reddy, G. R., Marnett, L. J., &amp; Stone, M. P. (1994) Chem. Res. Toxicol. 7, 319-328].
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{{ABSTRACT_PUBMED_7819223}}
==About this Structure==
==About this Structure==
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Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1AG3 OCA].
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Full experimental information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1AG3 OCA].
==Reference==
==Reference==
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[[Category: Salmonella typhimurium hisd3052]]
[[Category: Salmonella typhimurium hisd3052]]
[[Category: Structural refinement]]
[[Category: Structural refinement]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Jun 30 16:46:21 2008''

Revision as of 13:46, 30 June 2008

Image:1ag3.png

Template:STRUCTURE 1ag3

DUPLEX OLIGODEOXYNUCLEOTIDE CONTAINING PROPANODEOXYGUANOSINE OPPOSITE A TWO-BASE DELETION, NMR, MINIMIZED AVERAGE STRUCTURE

Template:ABSTRACT PUBMED 7819223

About this Structure

Full experimental information is available from OCA.

Reference

Structure of a duplex oligodeoxynucleotide containing propanodeoxyguanosine opposite a two-base deletion in the (CpG)3 frame shift hotspot of Salmonella typhimurium hisD3052 determined by 1H NMR and restrained molecular dynamics., Weisenseel JP, Moe JG, Reddy GR, Marnett LJ, Stone MP, Biochemistry. 1995 Jan 10;34(1):50-64. PMID:7819223

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