4E7Y

Lambda-[Ru(phen)2(dppz)]2+ Bound to CCGGATCCGG

  • Classification: DNA
  • Mutation(s): No 

  • Deposited: 2012-03-19 Released: 2012-07-04 
  • Deposition Author(s): Hall, J.P., Cardin, C.J.

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.70 Å
  • R-Value Free: 0.188 
  • R-Value Work: 0.155 
  • R-Value Observed: 0.157 

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Ligand Structure Quality Assessment 


This is version 1.4 of the entry. See complete history


Literature

Crystal Structure of lambda-[Ru(phen)2(dppz)]2+ with oligonucleotides containing TA/TA and AT/AT steps show two intercalation modes.

Niyazi, H.Hall, J.P.O'Sullivan, K.Winter, G.Sorensen, T.Kelly, J.M.Cardin, C.J.

(2012) Nat Chem 4: 621-628

  • DOI: https://doi.org/10.1038/nchem.1397
  • Primary Citation of Related Structures:  
    3U38, 4E7Y

  • PubMed Abstract: 

    The ruthenium complex [Ru(phen)(2)(dppz)](2+) (where phen is phenanthroline and dppz dipyridophenazine is known as a 'light switch' complex because its luminescence in solution is significantly enhanced in the presence of DNA. This property is poised to serve in diagnostic and therapeutic applications, but its binding mode with DNA needs to be elucidated further. Here, we describe the crystal structures of the Λ enantiomer bound to two oligonucleotide duplexes. The dppz ligand intercalates symmetrically and perpendicularly from the minor groove of the d(CCGGTACCGG)(2) duplex at the central TA/TA step, but not at the central AT/AT step of d(CCGGATCCGG)(2). In both structures, however, a second ruthenium complex links the duplexes through the combination of a shallower angled intercalation into the C(1)C(2)/G(9)G(10) step at the end of the duplex, and semi-intercalation into the G(3)G(4) step of an adjacent duplex. The TA/TA specificity of the perpendicular intercalation arises from the packing of phenanthroline ligands against the adenosine residue.


  • Organizational Affiliation

    Department of Chemistry, University of Reading, Whiteknights, Reading, RG6 6AD, UK.


Macromolecules

Find similar nucleic acids by:  Sequence   |   3D Structure  

Entity ID: 1
MoleculeChains LengthOrganismImage
5'-D(*CP*CP*GP*GP*AP*TP*CP*CP*GP*G)-3'10N/A
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 2 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
RKP
Query on RKP

Download Ideal Coordinates CCD File 
B [auth A]Lambda-Ru(phen)2(dppz) complex
C42 H26 N8 Ru
OYSRBLHMGIHFCB-UHFFFAOYSA-N
BA
Query on BA

Download Ideal Coordinates CCD File 
C [auth A]BARIUM ION
Ba
XDFCIPNJCBUZJN-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.70 Å
  • R-Value Free: 0.188 
  • R-Value Work: 0.155 
  • R-Value Observed: 0.157 
  • Space Group: P 43 21 2
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 47.72α = 90
b = 47.72β = 90
c = 34.66γ = 90
Software Package:
Software NamePurpose
GDAdata collection
SHELXCDphasing
SHELXEmodel building
REFMACrefinement
XDSdata reduction
SCALAdata scaling

Structure Validation

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Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2012-07-04
    Type: Initial release
  • Version 1.1: 2013-04-24
    Changes: Non-polymer description
  • Version 1.2: 2013-06-19
    Changes: Database references
  • Version 1.3: 2017-11-15
    Changes: Refinement description
  • Version 1.4: 2024-02-28
    Changes: Data collection, Database references, Derived calculations