2GWE

Crystal structure of D(G4T4G4) with six quadruplexes in the asymmetric unit.

PDB DOI: https://doi.org/10.2210/pdb2GWE/pdb
NAKB: 2GWE

Classification: DNA
Mutation(s): No

Deposited: 2006-05-04 Released: 2007-06-19
Deposition Author(s): Lee, M.P.H., Haider, S., Parkinson, G.N., Neidle, S.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.20 Å
R-Value Free: 0.318
R-Value Observed: 0.229

wwPDB Validation 3D Report Full Report

This is version 1.6 of the entry. See complete history.

Literature

Crystal structure of D(G4T4G4) with four and six quadruplexes in the asymmetric unit.

Lee, M.P.H., Haider, S., Parkinson, G.N., Neidle, S.

To be published.

Macromolecule Content

Total Structure Weight: 46.84 kDa
Atom Count: 3,229
Modelled Residue Count: 144
Deposited Residue Count: 144
Unique nucleic acid chains: 1

Macromolecules

Find similar nucleic acids by: Sequence | 3D Structure

Entity ID: 1
Molecule	Chains	Length	Organism	Image
5'-D(GPGPGPGPTPTPTPTPGPGPGPG)-3'	A, B, C, D, E A, B, C, D, E, F, G, H, I, J, K, L	12	N/A
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 1 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
K Query on K Download Ideal Coordinates CCD File SDF format, chain AA [auth F] SDF format, chain BA [auth G] SDF format, chain EA [auth G] SDF format, chain LA [auth K] SDF format, chain M [auth A] SDF format, chain NA [auth K] SDF format, chain PA [auth L] SDF format, chain R [auth C] SDF format, chain T [auth C] SDF format, chain V [auth D] SDF format, chain X [auth E] SDF format, chain CA [auth G] SDF format, chain DA [auth G] SDF format, chain FA [auth H] SDF format, chain GA [auth I] SDF format, chain HA [auth I] SDF format, chain IA [auth J] SDF format, chain JA [auth J] SDF format, chain KA [auth J] SDF format, chain MA [auth K] SDF format, chain N [auth A] SDF format, chain O [auth A] SDF format, chain OA [auth L] SDF format, chain P [auth A] SDF format, chain Q [auth B] SDF format, chain S [auth C] SDF format, chain U [auth C] SDF format, chain W [auth E] SDF format, chain Y [auth E] SDF format, chain Z [auth F] MOL2 format, chain AA [auth F] MOL2 format, chain BA [auth G] MOL2 format, chain EA [auth G] MOL2 format, chain LA [auth K] MOL2 format, chain M [auth A] MOL2 format, chain NA [auth K] MOL2 format, chain PA [auth L] MOL2 format, chain R [auth C] MOL2 format, chain T [auth C] MOL2 format, chain V [auth D] MOL2 format, chain X [auth E] MOL2 format, chain CA [auth G] MOL2 format, chain DA [auth G] MOL2 format, chain FA [auth H] MOL2 format, chain GA [auth I] MOL2 format, chain HA [auth I] MOL2 format, chain IA [auth J] MOL2 format, chain JA [auth J] MOL2 format, chain KA [auth J] MOL2 format, chain MA [auth K] MOL2 format, chain N [auth A] MOL2 format, chain O [auth A] MOL2 format, chain OA [auth L] MOL2 format, chain P [auth A] MOL2 format, chain Q [auth B] MOL2 format, chain S [auth C] MOL2 format, chain U [auth C] MOL2 format, chain W [auth E] MOL2 format, chain Y [auth E] MOL2 format, chain Z [auth F]	AA [auth F] BA [auth G] CA [auth G] DA [auth G] EA [auth G] AA [auth F], BA [auth G], CA [auth G], DA [auth G], EA [auth G], FA [auth H], GA [auth I], HA [auth I], IA [auth J], JA [auth J], KA [auth J], LA [auth K], M [auth A], MA [auth K], N [auth A], NA [auth K], O [auth A], OA [auth L], P [auth A], PA [auth L], Q [auth B], R [auth C], S [auth C], T [auth C], U [auth C], V [auth D], W [auth E], X [auth E], Y [auth E], Z [auth F]	POTASSIUM ION K NPYPAHLBTDXSSS-UHFFFAOYSA-N		Interactions Focus chain AA [auth F] Focus chain BA [auth G] Focus chain CA [auth G] Focus chain DA [auth G] Focus chain EA [auth G] Focus chain FA [auth H] Focus chain GA [auth I] Focus chain HA [auth I] Focus chain IA [auth J] Focus chain JA [auth J] Focus chain KA [auth J] Focus chain LA [auth K] Focus chain M [auth A] Focus chain MA [auth K] Focus chain N [auth A] Focus chain NA [auth K] Focus chain O [auth A] Focus chain OA [auth L] Focus chain P [auth A] Focus chain PA [auth L] Focus chain Q [auth B] Focus chain R [auth C] Focus chain S [auth C] Focus chain T [auth C] Focus chain U [auth C] Focus chain V [auth D] Focus chain W [auth E] Focus chain X [auth E] Focus chain Y [auth E] Focus chain Z [auth F] Interactions & Density Focus chain AA [auth F] Focus chain BA [auth G] Focus chain CA [auth G] Focus chain DA [auth G] Focus chain EA [auth G] Focus chain FA [auth H] Focus chain GA [auth I] Focus chain HA [auth I] Focus chain IA [auth J] Focus chain JA [auth J] Focus chain KA [auth J] Focus chain LA [auth K] Focus chain M [auth A] Focus chain MA [auth K] Focus chain N [auth A] Focus chain NA [auth K] Focus chain O [auth A] Focus chain OA [auth L] Focus chain P [auth A] Focus chain PA [auth L] Focus chain Q [auth B] Focus chain R [auth C] Focus chain S [auth C] Focus chain T [auth C] Focus chain U [auth C] Focus chain V [auth D] Focus chain W [auth E] Focus chain X [auth E] Focus chain Y [auth E] Focus chain Z [auth F]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.20 Å
R-Value Free: 0.318
R-Value Observed: 0.229
Space Group: P 2₁ 2₁ 2₁

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 47.645	α = 90
b = 78.881	β = 90
c = 97.011	γ = 90

Software Package:

Software Name	Purpose
SHELXL-97	refinement
DENZO	data reduction
CNS	refinement
ADSC	data collection
EPMR	phasing

Structure Validation

View Full Validation Report

Entry History

Deposition Data

Released Date: 2007-06-19

Deposition Author(s):

Revision History (Full details and data files)

Version 1.0: 2007-06-19
Type: Initial release
Version 1.1: 2008-05-01
Changes: Version format compliance
Version 1.2: 2011-07-13
Changes: Version format compliance
Version 1.3: 2017-10-18
Changes: Refinement description
Version 1.4: 2019-07-24
Changes: Data collection, Refinement description
Version 1.5: 2019-08-14
Changes: Data collection
Version 1.6: 2023-08-30
Changes: Data collection, Database references, Derived calculations, Refinement description