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. Author manuscript; available in PMC: 2018 Jul 17.
Published in final edited form as: J Biomol NMR. 2018 Apr 19;70(4):229–244. doi: 10.1007/s10858-018-0177-2

Figure 7. Structure and dynamic ensembles of GS Watson-Crick and ES Hoogsteen bps in duplex DNA.

Figure 7

(A) Comparison of GS A6-DNA (green) and Hoogsteen ES-mimic A6-DNAm1A16 (red) ensembles showing translation of synA16 towards the complementary strand. The A16 in A6-DNA was flipped into a syn conformation to aid comparison. (B) Translation of the syn purine to form Hoogsteen H-bonds with the partner thymine requires changes in sugar pucker and backbone torsion angles at C15. (C) Changes in the local torsion angles (ε, ζ, sugar phase angle/δ) at C15 increase overlap area with the flipping and sliding synA16. (D) Ensembles of the GS A6-DNA (green) and Hoogsteen ES-mimic A6-DNAm1A16 (red) showing global changes in structure and dynamics accompanying formation of Hoogsteen bps. An idealized B-form DNA helix (in gray) is overlaid for reference. The ensembles were taken from a previous study42.