Summary information and primary citation

PDB-id
2m6v
Class
DNA
Method
NMR
Summary
Solution NMR structure of the d(gggttgggttttgggtggg) quadruplex in sodium conditions
Reference
Dvorkin SA, Karsisiotis AI, Webba da Silva M (2018): "Encoding canonical DNA quadruplex structure." Sci Adv, 4, eaat3007. doi: 10.1126/sciadv.aat3007.
Abstract
The main challenge in DNA quadruplex design is to encode a three-dimensional structure into the primary sequence, despite its multiple, repetitive guanine segments. We identify and detail structural elements describing all 14 feasible canonical quadruplex scaffolds and demonstrate their use in control of design. This work outlines a new roadmap for implementation of targeted design of quadruplexes for material, biotechnological, and therapeutic applications.
G4 notes
2 G-tetrads, 1 G4 helix, 1 G4 stem, UDDU, anti-parallel:basket, 2+2, 2(-LwD+Ln)

Cartoon-block schematics in six views (download the tarball)

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List of 2 G-tetrads

 1 glyco-bond=s--s sugar=---- groove=w-n- planarity=0.394 type=other  N- nts=4 GGGG A.DG1,A.DG8,A.DG18,A.DG13
 2 glyco-bond=-ss- sugar=---- groove=w-n- planarity=0.376 type=bowl-2 N+ nts=4 GGGG A.DG2,A.DG7,A.DG17,A.DG14

List of 1 G4-helix

In DSSR, a G4-helix is defined by stacking interactions of G-tetrads, regardless of backbone connectivity, and may contain more than one G4-stem.

Helix#1, 2 G-tetrads, INTRA-molecular, with 1 stem
 1  glyco-bond=s--s sugar=---- groove=w-n- Major-->WC N- nts=4 GGGG A.DG1,A.DG8,A.DG18,A.DG13
 2  glyco-bond=-ss- sugar=---- groove=w-n- WC-->Major N+ nts=4 GGGG A.DG2,A.DG7,A.DG17,A.DG14
  step#1  mm(<>,outward)  area=14.73 rise=3.37 twist=15.4
  strand#1 DNA glyco-bond=s- sugar=-- nts=2 GG A.DG1,A.DG2
  strand#2 DNA glyco-bond=-s sugar=-- nts=2 GG A.DG8,A.DG7
  strand#3 DNA glyco-bond=-s sugar=-- nts=2 GG A.DG18,A.DG17
  strand#4 DNA glyco-bond=s- sugar=-- nts=2 GG A.DG13,A.DG14

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1 stacking diagram 
 1  glyco-bond=s--s sugar=---- groove=w-n- Major-->WC N- nts=4 GGGG A.DG1,A.DG8,A.DG18,A.DG13
 2  glyco-bond=-ss- sugar=---- groove=w-n- WC-->Major N+ nts=4 GGGG A.DG2,A.DG7,A.DG17,A.DG14
  step#1  mm(<>,outward)  area=14.73 rise=3.37 twist=15.4

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List of 1 G4-stem

In DSSR, a G4-stem is defined as a G4-helix with backbone connectivity. Bulges are also allowed along each of the four strands.

Stem#1, 2 G-tetrads, 3 loops, INTRA-molecular, UDDU, anti-parallel:basket, 2+2, 2(-LwD+Ln)
 1  glyco-bond=s--s sugar=---- groove=w-n- Major-->WC N- nts=4 GGGG A.DG1,A.DG8,A.DG18,A.DG13
 2  glyco-bond=-ss- sugar=---- groove=w-n- WC-->Major N+ nts=4 GGGG A.DG2,A.DG7,A.DG17,A.DG14
  step#1  mm(<>,outward)  area=14.73 rise=3.37 twist=15.4
  strand#1  U DNA glyco-bond=s- sugar=-- nts=2 GG A.DG1,A.DG2
  strand#2  D DNA glyco-bond=-s sugar=-- nts=2 GG A.DG8,A.DG7
  strand#3  D DNA glyco-bond=-s sugar=-- nts=2 GG A.DG18,A.DG17
  strand#4  U DNA glyco-bond=s- sugar=-- nts=2 GG A.DG13,A.DG14
  loop#1 type=lateral   strands=[#1,#2] nts=4 GTTG A.DG3,A.DT4,A.DT5,A.DG6
  loop#2 type=diagonal  strands=[#2,#4] nts=4 TTTT A.DT9,A.DT10,A.DT11,A.DT12
  loop#3 type=lateral   strands=[#4,#3] nts=2 GT A.DG15,A.DT16

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