Barium in PDB 6n4g: Crystal Structure of A Tetrameric Dna Fold-Back Quadruplex

The structure of Crystal Structure of A Tetrameric Dna Fold-Back Quadruplex, PDB code: 6n4g was solved by B.Chu, P.J.Paukstelis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.41 / 1.40
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	26.329, 53.705, 34.233, 90.00, 102.04, 90.00
R / Rfree (%)	14.7 / 21.9

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 11;

Binding sites:

The binding sites of Barium atom in the Crystal Structure of A Tetrameric Dna Fold-Back Quadruplex (pdb code 6n4g). This binding sites where shown within 5.0 Angstroms radius around Barium atom.
In total 11 binding sites of Barium where determined in the Crystal Structure of A Tetrameric Dna Fold-Back Quadruplex, PDB code: 6n4g:
Jump to Barium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Barium binding site 1 out of 11 in the Crystal Structure of A Tetrameric Dna Fold-Back Quadruplex


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 Tetrameric Dna Fold-Back Quadruplex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ba101 b:15.4 occ:0.34 BA A:BA101 0.0 15.4 0.3 BA A:BA101 2.3 13.9 0.2 O A:HOH264 2.7 21.6 1.0 O6 B:DG7 2.8 18.9 1.0 C6 B:DG7 3.6 14.2 1.0 O A:HOH228 3.8 40.0 1.0 N7 B:DG7 3.9 15.3 1.0 C5 B:DG7 4.1 14.2 1.0 O B:HOH225 4.1 29.7 1.0 N1 B:DG7 4.8 13.8 1.0 N7 A:DG7 4.9 15.2 1.0 O6 A:DG7 5.0 16.5 1.0

Barium binding site 2 out of 11 in the Crystal Structure of A Tetrameric Dna Fold-Back Quadruplex


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 Tetrameric Dna Fold-Back Quadruplex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ba101 b:13.9 occ:0.16 BA A:BA101 0.0 13.9 0.2 O A:HOH228 2.1 40.0 1.0 BA A:BA101 2.3 15.4 0.3 O A:HOH264 2.5 21.6 1.0 O6 A:DG7 2.9 16.5 1.0 O B:HOH225 3.6 29.7 1.0 C6 A:DG7 3.7 13.0 1.0 N7 A:DG7 3.9 15.2 1.0 C5 A:DG7 4.1 12.8 1.0 N1 A:DG7 4.8 14.7 1.0 O6 B:DG7 4.9 18.9 1.0 N7 B:DG7 4.9 15.3 1.0

Barium binding site 3 out of 11 in the Crystal Structure of A Tetrameric Dna Fold-Back Quadruplex


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 Tetrameric Dna Fold-Back Quadruplex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ba102 b:18.0 occ:0.40 OP2 A:DA5 2.5 23.1 1.0 O A:HOH261 2.6 25.4 1.0 O A:HOH238 2.6 28.2 1.0 O A:HOH260 2.8 22.7 1.0 O A:HOH243 2.8 31.7 1.0 O A:HOH239 3.0 41.0 1.0 P A:DA5 3.9 18.5 1.0 O3' A:DT4 4.3 17.6 1.0 C5' A:DA5 4.7 18.4 1.0 O5' A:DA5 4.9 19.1 1.0

Barium binding site 4 out of 11 in the Crystal Structure of A Tetrameric Dna Fold-Back Quadruplex


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 Tetrameric Dna Fold-Back Quadruplex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ba103 b:20.8 occ:0.35 O A:HOH265 2.4 35.0 1.0 O A:HOH223 2.6 29.4 1.0 O A:HOH237 2.6 31.1 1.0 O A:HOH267 2.7 36.4 1.0 O A:HOH266 2.8 27.0 1.0 O A:HOH269 3.7 30.4 1.0 O A:HOH221 4.1 16.0 1.0 O A:HOH205 4.8 22.2 1.0 O2 A:DT4 4.9 20.9 1.0 N3 A:DT4 5.0 19.4 1.0

Barium binding site 5 out of 11 in the Crystal Structure of A Tetrameric Dna Fold-Back Quadruplex


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 Tetrameric Dna Fold-Back Quadruplex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ba104 b:17.5 occ:0.35 O A:HOH259 1.3 16.1 0.3 O A:HOH259 2.7 18.8 0.7 OP1 A:DG2 2.7 26.7 1.0 O A:HOH209 2.8 30.3 1.0 O A:HOH211 2.9 29.3 1.0 O A:HOH245 2.9 38.4 1.0 O A:HOH231 3.8 38.5 1.0 P A:DG2 3.9 23.7 1.0 OP2 A:DG2 4.3 29.5 1.0 O5' A:DG2 4.5 20.8 1.0 OP1 A:DA5 4.6 20.1 1.0 O A:HOH243 4.7 31.7 1.0 OP2 A:DA5 4.8 23.1 1.0 O A:HOH216 4.8 30.5 1.0 O5' A:DA5 4.9 19.1 1.0 P A:DA5 4.9 18.5 1.0 C5' A:DG2 5.0 17.1 1.0

Barium binding site 6 out of 11 in the Crystal Structure of A Tetrameric Dna Fold-Back Quadruplex


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 Tetrameric Dna Fold-Back Quadruplex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ba105 b:31.4 occ:0.45 O A:HOH230 1.7 25.6 1.0 O A:HOH233 2.3 30.3 1.0 O A:HOH225 2.4 33.1 1.0 O2 A:DT3 2.5 25.5 1.0 O B:HOH233 2.8 23.4 1.0 O A:HOH248 3.0 36.0 1.0 O B:HOH259 3.6 27.6 1.0 C2 A:DT3 3.7 20.6 1.0 O B:HOH230 4.4 23.0 1.0 N3 A:DT3 4.4 21.2 1.0 O A:HOH247 4.5 32.4 1.0 N1 A:DT3 4.8 18.9 1.0 C1' A:DT3 4.8 20.9 1.0

Barium binding site 7 out of 11 in the Crystal Structure of A Tetrameric Dna Fold-Back Quadruplex


Mono view


Stereo pair view

A full contact list of Barium with other atoms in the Ba binding site number 7 of Crystal Structure of A Tetrameric Dna Fold-Back Quadruplex within 5.0Å range: probe atom residue distance (Å) B Occ B:Ba101 b:15.4 occ:0.50 O B:HOH221 2.5 22.2 0.5 O B:HOH237 2.5 16.9 0.5 OP1 B:DG2 2.7 16.8 1.0 O B:HOH203 2.9 26.3 1.0 O B:HOH251 2.9 26.7 1.0 O B:HOH238 3.0 22.8 1.0 P B:DG2 3.9 16.4 1.0 OP2 B:DG2 4.2 17.5 1.0 O5' B:DG2 4.5 13.2 1.0 O B:HOH216 4.6 18.1 1.0 O5' B:DA5 4.7 14.2 1.0 OP1 B:DA5 4.8 16.1 1.0 O B:HOH245 4.8 27.5 1.0 OP2 B:DA5 4.9 13.8 1.0 C5' B:DG2 4.9 14.9 1.0

Barium binding site 8 out of 11 in the Crystal Structure of A Tetrameric Dna Fold-Back Quadruplex


Mono view


Stereo pair view

A full contact list of Barium with other atoms in the Ba binding site number 8 of Crystal Structure of A Tetrameric Dna Fold-Back Quadruplex within 5.0Å range: probe atom residue distance (Å) B Occ B:Ba102 b:20.0 occ:0.30 BA B:BA102 0.0 20.0 0.3 BA B:BA102 1.1 25.5 0.4 O A:HOH217 2.4 21.2 1.0 O B:HOH253 2.4 23.4 0.5 O A:HOH257 2.6 33.4 1.0 O B:HOH243 2.8 31.1 1.0 O A:HOH220 2.9 25.1 1.0 O2 B:DT3 3.1 26.6 1.0 O B:HOH260 3.4 36.8 1.0 C2 B:DT3 4.3 20.8 1.0 O A:HOH246 4.4 36.3 1.0 O B:HOH241 4.4 23.1 1.0 O B:HOH209 4.5 50.5 1.0 O B:HOH215 4.8 27.4 1.0 O6 A:DG2 4.8 15.8 1.0 O A:HOH268 4.8 25.0 1.0 N7 A:DG2 5.0 16.3 1.0 C1' B:DT3 5.0 18.5 1.0

Barium binding site 9 out of 11 in the Crystal Structure of A Tetrameric Dna Fold-Back Quadruplex


Mono view


Stereo pair view

A full contact list of Barium with other atoms in the Ba binding site number 9 of Crystal Structure of A Tetrameric Dna Fold-Back Quadruplex within 5.0Å range: probe atom residue distance (Å) B Occ B:Ba102 b:25.5 occ:0.40 BA B:BA102 0.0 25.5 0.4 BA B:BA102 1.1 20.0 0.3 O B:HOH253 1.5 23.4 0.5 O B:HOH243 2.3 31.1 1.0 O2 B:DT3 2.5 26.6 1.0 O A:HOH220 3.1 25.1 1.0 O A:HOH217 3.2 21.2 1.0 O B:HOH209 3.6 50.5 1.0 O A:HOH257 3.7 33.4 1.0 C2 B:DT3 3.7 20.8 1.0 O B:HOH253 3.9 23.0 0.5 O B:HOH260 4.3 36.8 1.0 N3 B:DT3 4.5 22.1 1.0 C1' B:DT3 4.7 18.5 1.0 N1 B:DT3 4.7 21.0 1.0 N7 A:DG2 5.0 16.3 1.0

Barium binding site 10 out of 11 in the Crystal Structure of A Tetrameric Dna Fold-Back Quadruplex


Mono view


Stereo pair view

A full contact list of Barium with other atoms in the Ba binding site number 10 of Crystal Structure of A Tetrameric Dna Fold-Back Quadruplex within 5.0Å range: probe atom residue distance (Å) B Occ B:Ba103 b:19.6 occ:0.50 O B:HOH261 2.5 13.0 1.0 O2 B:DT4 2.8 16.2 1.0 O B:HOH263 2.9 28.0 1.0 O B:HOH244 2.9 24.1 1.0 O B:HOH229 3.1 18.6 1.0 C2 B:DT4 3.7 14.2 1.0 N3 B:DT4 4.0 11.9 1.0 N1 B:DT4 4.7 12.9 1.0 C2' B:DT4 4.9 14.7 1.0 O B:HOH222 4.9 16.4 1.0

B.Chu, D.Zhang, W.Hwang, P.J.Paukstelis. Crystal Structure of A Tetrameric Dna Fold-Back Quadruplex. J. Am. Chem. Soc. V. 140 16291 2018.
ISSN: ESSN 1520-5126
PubMed: 30384604
DOI: 10.1021/JACS.8B10153