Barium in PDB 4u92: Crystal Structure of A Dna/BA2+ G-Quadruplex Containing A Water- Mediated C-Tetrad

The structure of Crystal Structure of A Dna/BA2+ G-Quadruplex Containing A Water- Mediated C-Tetrad, PDB code: 4u92 was solved by P.J.Paukstelis, D.Zhang, T.Huang, P.Lukeman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.80 / 1.50
Space group	P 4
Cell size a, b, c (Å), α, β, γ (°)	29.621, 29.621, 63.737, 90.00, 90.00, 90.00
R / Rfree (%)	12.9 / 14.4

The structure of Crystal Structure of A Dna/BA2+ G-Quadruplex Containing A Water- Mediated C-Tetrad also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Barium atom in the Crystal Structure of A Dna/BA2+ G-Quadruplex Containing A Water- Mediated C-Tetrad (pdb code 4u92). This binding sites where shown within 5.0 Angstroms radius around Barium atom.
In total 6 binding sites of Barium where determined in the Crystal Structure of A Dna/BA2+ G-Quadruplex Containing A Water- Mediated C-Tetrad, PDB code: 4u92:
Jump to Barium binding site number: 1; 2; 3; 4; 5; 6;

Barium binding site 1 out of 6 in the Crystal Structure of A Dna/BA2+ G-Quadruplex Containing A Water- Mediated C-Tetrad


Mono view


Stereo pair view

A full contact list of Barium with other atoms in the Ba binding site number 1 of Crystal Structure of A Dna/BA2+ G-Quadruplex Containing A Water- Mediated C-Tetrad within 5.0Å range: probe atom residue distance (Å) B Occ A:Ba101 b:8.3 occ:0.23 O6 A:DG9 2.7 10.0 1.0 O6 A:DG10 2.8 9.2 1.0 C6 A:DG9 3.7 9.7 1.0 C6 A:DG10 3.7 9.3 1.0 O A:HOH214 3.9 20.9 0.2 N1 A:DG10 4.0 9.3 1.0 N1 A:DG9 4.0 10.1 1.0 C5 A:DG9 4.9 10.2 1.0 C5 A:DG10 4.9 9.0 1.0

Barium binding site 2 out of 6 in the Crystal Structure of A Dna/BA2+ G-Quadruplex Containing A Water- Mediated C-Tetrad


Mono view


Stereo pair view

A full contact list of Barium with other atoms in the Ba binding site number 2 of Crystal Structure of A Dna/BA2+ G-Quadruplex Containing A Water- Mediated C-Tetrad within 5.0Å range: probe atom residue distance (Å) B Occ A:Ba102 b:11.0 occ:0.23 O6 A:DG7 2.7 11.9 1.0 O A:HOH204 2.8 15.1 1.0 O A:HOH214 2.9 20.9 0.2 C6 A:DG7 3.7 11.2 1.0 BA A:BA103 3.9 15.0 0.2 N1 A:DG7 3.9 11.3 1.0 N3 A:DC6 4.7 13.7 1.0 O2 A:DC6 4.7 15.2 1.0 C5 A:DG7 5.0 11.4 1.0

Barium binding site 3 out of 6 in the Crystal Structure of A Dna/BA2+ G-Quadruplex Containing A Water- Mediated C-Tetrad


Mono view


Stereo pair view

A full contact list of Barium with other atoms in the Ba binding site number 3 of Crystal Structure of A Dna/BA2+ G-Quadruplex Containing A Water- Mediated C-Tetrad within 5.0Å range: probe atom residue distance (Å) B Occ A:Ba103 b:15.0 occ:0.18 O6 A:DG5 2.6 18.1 1.0 O A:HOH204 2.8 15.1 1.0 C6 A:DG5 3.6 18.0 1.0 BA A:BA102 3.9 11.0 0.2 N1 A:DG5 3.9 18.2 1.0 O2 A:DC6 4.7 15.2 1.0 N3 A:DC6 4.7 13.7 1.0 C5 A:DG5 4.8 17.5 1.0

Barium binding site 4 out of 6 in the Crystal Structure of A Dna/BA2+ G-Quadruplex Containing A Water- Mediated C-Tetrad


Mono view


Stereo pair view

A full contact list of Barium with other atoms in the Ba binding site number 4 of Crystal Structure of A Dna/BA2+ G-Quadruplex Containing A Water- Mediated C-Tetrad within 5.0Å range: probe atom residue distance (Å) B Occ B:Ba101 b:10.9 occ:0.23 O6 B:DG7 2.7 11.7 1.0 O B:HOH202 2.8 14.4 1.0 O B:HOH220 3.0 19.9 0.2 C6 B:DG7 3.6 11.7 1.0 BA B:BA103 3.9 13.9 0.2 N1 B:DG7 3.9 11.9 1.0 N3 B:DC6 4.7 12.8 1.0 O2 B:DC6 4.8 13.4 1.0 C5 B:DG7 4.9 11.6 1.0

Barium binding site 5 out of 6 in the Crystal Structure of A Dna/BA2+ G-Quadruplex Containing A Water- Mediated C-Tetrad


Mono view


Stereo pair view

A full contact list of Barium with other atoms in the Ba binding site number 5 of Crystal Structure of A Dna/BA2+ G-Quadruplex Containing A Water- Mediated C-Tetrad within 5.0Å range: probe atom residue distance (Å) B Occ B:Ba102 b:8.4 occ:0.24 O6 B:DG9 2.7 10.3 1.0 O6 B:DG10 2.8 10.1 1.0 C6 B:DG9 3.7 10.3 1.0 C6 B:DG10 3.7 9.6 1.0 O B:HOH220 3.8 19.9 0.2 N1 B:DG10 3.9 9.2 1.0 N1 B:DG9 4.0 10.3 1.0 C5 B:DG9 4.9 9.7 1.0 C5 B:DG10 5.0 8.8 1.0

Barium binding site 6 out of 6 in the Crystal Structure of A Dna/BA2+ G-Quadruplex Containing A Water- Mediated C-Tetrad


Mono view


Stereo pair view

A full contact list of Barium with other atoms in the Ba binding site number 6 of Crystal Structure of A Dna/BA2+ G-Quadruplex Containing A Water- Mediated C-Tetrad within 5.0Å range: probe atom residue distance (Å) B Occ B:Ba103 b:13.9 occ:0.18 O6 B:DG5 2.7 16.4 1.0 O B:HOH202 2.8 14.4 1.0 C6 B:DG5 3.6 17.0 1.0 BA B:BA101 3.9 10.9 0.2 N1 B:DG5 3.9 17.2 1.0 O2 B:DC6 4.7 13.4 1.0 N3 B:DC6 4.7 12.8 1.0 C5 B:DG5 4.8 16.3 1.0

D.Zhang, T.Huang, P.S.Lukeman, P.J.Paukstelis. Crystal Structure of A Dna/BA2+ G-Quadruplex Containing A Water-Mediated C-Tetrad. Nucleic Acids Res. 2014.
ISSN: ESSN 1362-4962
PubMed: 25389267
DOI: 10.1093/NAR/GKU1122