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2kh8

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Revision as of 10:50, 18 July 2018

Solution Structure of cis-5R,6S-thymine glycol opposite complementary guanine in duplex DNA

Structural highlights

2kh8 is a 2 chain structure. Full experimental information is available from OCA. For a guided tour on the structure components use FirstGlance.
NonStd Res:
Related:	2kh7
Resources:	FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Publication Abstract from PubMed

Oxidative damage to 5-methylcytosine in DNA, followed by deamination, yields thymine glycol (Tg), 5,6-dihydroxy-5,6-dihydrothymine, mispaired with deoxyguanosine. The structure of the 5R Tg.G mismatch pair has been refined using a combination of simulated annealing and isothermal molecular dynamics calculations restrained by NMR-derived distance restraints and torsion angle restraints in 5'-d(G(1)T(2)G(3)C(4)G(5)Tg(6)G(7)T(8)T(9)T(10)G(11)T(12))-3'.5'-d(A(13)C( 14)A(15)A(16)A(17)C(18)G(19)C(20)G(21)C(22)A(23)C(24))-3'; Tg = 5R Tg. In this duplex the cis-5R,6S:trans-5R,6R equilibrium favors the cis-5R,6S epimer [Brown, K. L., Adams, T., Jasti, V. P., Basu, A. K., and Stone, M. P. (2008) J. Am. Chem. Soc. 130, 11701-11710]. The cis-5R,6S Tg lesion is in the wobble orientation such that Tg(6) O(2) is proximate to G(19) N1H and Tg(6) N3H is proximate to G(19) O(6). Both Tg(6) and the mismatched nucleotide G(19) remain stacked in the helix. The Tg(6) nucleotide shifts toward the major groove and stacks below the 5'-neighbor base G(5), while its complement G(19) stacks below the 5'-neighbor C(20). In the 3'-direction, stacking between Tg(6) and the G(7).C(18) base pair is disrupted. The solvent-accessible surface area of the Tg nucleotide increases as compared to the native Watson-Crick hydrogen-bonded T.A base pair. An increase in T(2) relaxation rates for the Tg(6) base protons is attributed to puckering of the Tg base, accompanied by increased disorder at the Tg.G mismatch pair. The axial vs equatorial conformation of the Tg(6) CH(3) group cannot be determined with certainty from the NMR data. The rMD trajectories suggest that in either the axial or equatorial conformations the cis-5R,6S Tg lesion does not form strong intrastrand hydrogen bonds with the imidazole N7 atom of the 3'-neighbor purine G(7). The wobble pairing and disorder of the Tg.G mismatch correlate with the reduced thermodynamic stability of the mismatch and likely modulate its recognition by DNA base excision repair systems.

The cis-(5R,6S)-thymine glycol lesion occupies the wobble position when mismatched with deoxyguanosine in DNA.,Brown KL, Basu AK, Stone MP Biochemistry. 2009 Oct 20;48(41):9722-33. PMID:19772348^[1]

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

References

↑ Brown KL, Basu AK, Stone MP. The cis-(5R,6S)-thymine glycol lesion occupies the wobble position when mismatched with deoxyguanosine in DNA. Biochemistry. 2009 Oct 20;48(41):9722-33. PMID:19772348 doi:10.1021/bi900695e

1 Structural highlights
2 Publication Abstract from PubMed
3 References

Proteopedia Page Contributors and Editors (what is this?)

OCA

Retrieved from "http://52.214.119.220/wiki/index.php/2kh8"

Categories: Brown, K L | Dna | Thymine glycol

@@ Line 1: / Line 1: @@
 ==Solution Structure of cis-5R,6S-thymine glycol opposite complementary guanine in duplex DNA==
 <StructureSection load='2kh8' size='340' side='right' caption='[[2kh8]], [[NMR_Ensembles_of_Models | 10 NMR models]]' scene=''>
@@ Line 5: / Line 6: @@
 </td></tr><tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=CTG:(5R,6S)-5,6-DIHYDRO-5,6-DIHYDROXYTHYMIDINE-5-MONOPHOSPHATE'>CTG</scene></td></tr>
 <tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[2kh7|2kh7]]</td></tr>
-<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2kh8 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2kh8 OCA], [http://pdbe.org/2kh8 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=2kh8 RCSB], [http://www.ebi.ac.uk/pdbsum/2kh8 PDBsum]</span></td></tr>
+<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2kh8 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2kh8 OCA], [http://pdbe.org/2kh8 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=2kh8 RCSB], [http://www.ebi.ac.uk/pdbsum/2kh8 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=2kh8 ProSAT]</span></td></tr>
 </table>
 <div style="background-color:#fffaf0;">

2kh8

From Proteopedia

Revision as of 10:50, 18 July 2018

Solution Structure of cis-5R,6S-thymine glycol opposite complementary guanine in duplex DNA

Structural highlights

Publication Abstract from PubMed

References

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