Solution structures of psoralen monoadducted and cross-linked DNA oligomers by NMR spectroscopy and restrained molecular dynamics
- Lawrence Berkeley Laboratory, CA (United States)
We have used two-dimensional {sup 1}H NMR spectroscopy to determine the solution structures of the 4,5{prime}, 8-trimethylpsoralen (HMT) furanside monoadducted (MAf) and the photoisomeric HMT interstrand cross-linked (XL) DNA oligonucleotide d(t{prime}-GCGTACGC-3{prime}){sub 2}. The determination of the structure was based on total relaxation matrix analysis of the NOESY cross-peak intensities using the program MARDIGRAS. Improved procedures to consider the experimental {open_quotes}noise{close_quotes} in NOESY spectra during these calculations have been employed. The NOE-derived distance restraints were applied in restrained molecular dynamics calculations. Twenty final structures each were generated for both the MAf and XL from both A-form and B-form dsDNA starting structures. 80 refs., 7 figs., 6 tabs.
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- FG05-86ER75281; AC03-76SF00098
- OSTI ID:
- 274306
- Journal Information:
- Biochemistry (Eaton), Journal Name: Biochemistry (Eaton) Journal Issue: 40 Vol. 34; ISSN 0006-2960; ISSN BICHAW
- Country of Publication:
- United States
- Language:
- English
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