132D

SOLUTION STRUCTURE OF THE TN AN DNA DUPLEX GCCGTTAACGGC CONTAINING THE HPA I RESTRICTION SITE

Summary for 132D

• Entry DOI: 10.2210/pdb132d/pdb
• Descriptor: DNA (5'-D(P*GP*CP*CP*GP*TP*TP*AP*AP*CP*GP*GP*C)-3') (1 entity in total)
• Functional Keywords: double helix, hpa 1 restriction site, dna
• Total number of polymer chains: 2
• Total formula weight: 7326.78

Authors

Kim, S.-G.,Reid, B.R. (deposition date: 1993-06-24, release date: 1994-01-31, Last modification date: 2024-05-22)

Primary citation

Kim, S.G.,Reid, B.R.
Solution structure of the TnAn DNA duplex GCCGTTAACGCG containing the HpaI restriction site.
Biochemistry, 31:12103-12116, 1992

PubMed Abstract: The solution structure of the self-complementary DNA duplex [d(GCCGTTAACGGC)]2, which contains the HpaI restriction site GTTAAC, has been elucidated by two-dimensional NMR, distance geometry (DG), and NOE back-calculation methods. Initial distance constraints were determined by polynomial fitting the two-spin initial NOE rates; backbone constraints from NOE and J-coupling observations (Kim et al., 1992) were included. RMSDs between initial-distance-refined structures derived from random-embedded DG, A-DNA, and B-DNA starting structures were all in the range 0.5-1.0 A, indicating good convergence properties of the algorithm, regardless of the starting structure. A semiautomatic back-calculation refinement procedure was developed and used to generate more refined structures for which the BKCALC-simulated NOE volumes matched the experimental data. The six final structures refined from various starting structures exhibit very good agreement with the experimental data (R values = 0.18) and converge well to within 0.8-A RMSD differences for the central 8 base pairs. The torsion and pseudorotation phase angles were found to be well determined by the data, and the local helical parameters for each base step converged quite well. The final structures show that the central T6-A7 step is somewhat underwound (twist angle ca. 29 degrees), with a large negative cup and a normal (wide) minor groove width, while the T5-T6 and A7-A8 steps have a partially narrowed minor groove.

PubMed: 1457407
DOI: 10.1021/bi00163a020

Experimental method

SOLUTION NMR