Bromine in PDB 2grb: Crystal Structure of An Rna Quadruplex Containing Inosine- Tetrad

The structure of Crystal Structure of An Rna Quadruplex Containing Inosine- Tetrad, PDB code: 2grb was solved by B.Pan, K.Shi, M.Sundaralingam, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 1.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	29.060, 52.738, 37.344, 90.00, 102.98, 90.00
R / Rfree (%)	19.5 / 25

The structure of Crystal Structure of An Rna Quadruplex Containing Inosine- Tetrad also contains other interesting chemical elements:

Strontium	(Sr)	1 atom
Potassium	(K)	11 atoms

The binding sites of Bromine atom in the Crystal Structure of An Rna Quadruplex Containing Inosine- Tetrad (pdb code 2grb). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 5 binding sites of Bromine where determined in the Crystal Structure of An Rna Quadruplex Containing Inosine- Tetrad, PDB code: 2grb:
Jump to Bromine binding site number: 1; 2; 3; 4; 5;

Bromine binding site 1 out of 5 in the Crystal Structure of An Rna Quadruplex Containing Inosine- Tetrad


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of An Rna Quadruplex Containing Inosine- Tetrad within 5.0Å range: probe atom residue distance (Å) B Occ C:Br1 b:39.8 occ:0.50 BR C:U331 0.0 39.8 0.5 C5 C:U331 1.9 34.4 1.0 C6 C:U331 2.9 34.0 1.0 C4 C:U331 2.9 32.7 1.0 O4 C:U331 3.1 31.7 1.0 O C:HOH27 3.3 47.1 1.0 O5' E:U331 3.7 30.9 1.0 O4' E:G2 3.7 28.6 1.0 C8 E:G2 3.8 26.1 1.0 O E:HOH93 4.0 39.5 1.0 N9 E:G2 4.0 26.8 1.0 C1' E:G2 4.0 27.7 1.0 N1 C:U331 4.1 33.3 1.0 C3' E:U331 4.1 31.0 1.0 N3 C:U331 4.2 32.1 1.0 O B:HOH198 4.2 39.1 1.0 C2' E:U331 4.3 31.3 1.0 O B:HOH220 4.3 40.3 1.0 C5' E:U331 4.5 30.9 1.0 N7 E:G2 4.5 26.1 1.0 C2 C:U331 4.6 32.8 1.0 C4 E:G2 4.7 26.0 1.0 O5' E:G2 4.8 30.2 1.0 O5' C:U331 4.8 48.4 0.0 C4' E:U331 4.9 31.0 1.0 C5 E:G2 5.0 25.7 1.0

Bromine binding site 2 out of 5 in the Crystal Structure of An Rna Quadruplex Containing Inosine- Tetrad


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of An Rna Quadruplex Containing Inosine- Tetrad within 5.0Å range: probe atom residue distance (Å) B Occ D:Br1 b:26.1 occ:1.00 BR D:U331 0.0 26.1 1.0 C5 D:U331 1.9 16.4 1.0 C6 D:U331 2.9 21.7 1.0 C4 D:U331 2.9 14.1 1.0 O4 D:U331 3.0 14.3 1.0 C6 F:U331 3.6 23.0 1.0 O4' F:U331 3.8 23.5 1.0 O5' F:U331 3.9 24.0 1.0 C5 F:U331 4.0 22.8 1.0 C5' F:U331 4.1 23.7 1.0 N1 D:U331 4.1 23.4 1.0 N3 D:U331 4.2 19.9 1.0 BR F:U331 4.2 27.3 1.0 N1 F:U331 4.3 22.4 1.0 C4' F:U331 4.6 23.4 1.0 C2 D:U331 4.6 22.3 1.0 C1' F:U331 4.7 22.8 1.0 O5' D:U331 4.8 29.3 1.0 C4 F:U331 4.9 21.6 1.0

Bromine binding site 3 out of 5 in the Crystal Structure of An Rna Quadruplex Containing Inosine- Tetrad


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of An Rna Quadruplex Containing Inosine- Tetrad within 5.0Å range: probe atom residue distance (Å) B Occ E:Br1 b:35.3 occ:0.50 BR E:U331 0.0 35.3 0.5 C5 E:U331 1.9 33.8 1.0 C6 E:U331 2.9 33.1 1.0 C4 E:U331 2.9 33.7 1.0 O4 E:U331 3.1 34.5 1.0 O B:HOH217 3.6 45.4 1.0 O B:HOH198 3.9 39.1 1.0 O E:HOH208 4.0 51.5 1.0 N1 E:U331 4.1 32.4 1.0 N3 E:U331 4.2 33.2 1.0 C2 E:U331 4.6 32.9 1.0 O5' E:U331 4.7 30.9 1.0

Bromine binding site 4 out of 5 in the Crystal Structure of An Rna Quadruplex Containing Inosine- Tetrad


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of An Rna Quadruplex Containing Inosine- Tetrad within 5.0Å range: probe atom residue distance (Å) B Occ F:Br1 b:27.3 occ:1.00 BR F:U331 0.0 27.3 1.0 C5 F:U331 1.9 22.8 1.0 C6 F:U331 2.9 23.0 1.0 C4 F:U331 3.0 21.6 1.0 O4 F:U331 3.2 20.9 1.0 C5' H:G5 3.9 25.3 1.0 C4' H:G5 4.0 24.4 1.0 N1 F:U331 4.1 22.4 1.0 BR D:U331 4.2 26.1 1.0 N3 F:U331 4.2 22.8 1.0 O2' H:G4 4.4 25.9 1.0 O4' H:G5 4.5 24.0 1.0 O5' F:U331 4.5 24.0 1.0 C2 F:U331 4.6 22.4 1.0 O4 D:U331 4.7 14.3 1.0

Bromine binding site 5 out of 5 in the Crystal Structure of An Rna Quadruplex Containing Inosine- Tetrad


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of An Rna Quadruplex Containing Inosine- Tetrad within 5.0Å range: probe atom residue distance (Å) B Occ G:Br1 b:40.4 occ:1.00 BR G:U331 0.0 40.4 1.0 C5 G:U331 1.9 34.5 0.2 C4 G:U331 2.9 32.7 1.0 O4 G:U331 3.1 31.8 1.0 C6 G:U331 3.1 47.5 0.0 O A:HOH307 3.3 39.3 1.0 O4' A:G2 3.4 29.6 1.0 C8 A:G2 3.6 26.7 1.0 O F:HOH182 3.6 35.5 1.0 N9 A:G2 3.8 27.4 1.0 C1' A:G2 3.8 28.3 1.0 O G:HOH150 4.0 48.0 1.0 N3 G:U331 4.2 32.1 1.0 N1 G:U331 4.2 33.2 1.0 O5' A:G2 4.2 54.6 0.0 N7 A:G2 4.3 26.5 1.0 C4 A:G2 4.6 26.5 1.0 C2 G:U331 4.7 32.8 1.0 O5' G:U331 4.7 52.0 0.0 C4' A:G2 4.8 30.2 1.0 C5 A:G2 4.9 26.0 1.0 O A:HOH308 4.9 31.6 1.0

B.Pan, K.Shi, M.Sundaralingam. Crystal Structure of An Rna Quadruplex Containing Inosine Tetrad: Implications For the Roles of NH2 Group in Purine Tetrads. J.Mol.Biol. V. 363 451 2006.
ISSN: ISSN 0022-2836
PubMed: 16978642
DOI: 10.1016/J.JMB.2006.08.022