1SY8: Structure Of Dna Sequence D-Tgatca By Two-Dimensional Nuclear Magnetic Resonance Spec And Restrained Molecular Dynamics

Citation:
Abstract
The 5' d-TpG 3' element is a part of DNA sequences involved in regulation of gene expression and is also a site for intercalation of several anticancer drugs. Solution conformation of DNA duplex d-TGATCA containing this element has been investigated by two-dimensional NMR spectroscopy. Using a total of 12 torsional angles and 121 distance constraints, structural refinement has been carried out by restrained molecular dynamics (rMDs) in vacuum up to 100 ps. The structure is characterized by a large positive roll at TpG/CpA base pair step and large negative propeller twist for AT and TA base pairs. The backbone torsional angle, gamma(O5'-C5'-C4'-C3'), of T1 residue adopts a trans-conformation which is corroborated by short intra nucleotide T1H6-T1H5' (3.7A) distance in nuclear overhauser effect spectroscopy (NOESY) spectra while the backbone torsional angle, beta(P-O5'-C5'-C4'), exists in trans as well as gauche state for T1 and C5 residues. There is evidence of significant flexibility of the sugar-phosphate backbone with rapid inter-conversion between two different conformers at TpG/CpA base pair step. The base sequence dependent variations and local structural heterogeneity have important implications in specific recognition of DNA by ligands.
PDB ID: 1SY8Download
MMDB ID: 51430
PDB Deposition Date: 2004/4/1
Updated in MMDB: 2007/10
Experimental Method:
solution nmr
Source Organism:
Biological Unit for 1SY8: dimeric; determined by author
Molecular Components in 1SY8
Label Count Molecule
Nucleotide(1 molecule)
2
5'-d(p*tp*gp*ap*tp*cp*a)-3'
Molecule annotation
* Click molecule labels to explore molecular sequence information.

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