Bromine in PDB 3r1e: Crystal Structure of Gc(8BRG)Gcggc Duplex

The structure of Crystal Structure of Gc(8BRG)Gcggc Duplex, PDB code: 3r1e was solved by A.Kiliszek, R.Kierzek, W.J.Krzyzosiak, W.Rypniewski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	16.41 / 0.97
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	50.666, 22.538, 44.183, 90.00, 117.82, 90.00
R / Rfree (%)	13.7 / n/a

The structure of Crystal Structure of Gc(8BRG)Gcggc Duplex also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Bromine atom in the Crystal Structure of Gc(8BRG)Gcggc Duplex (pdb code 3r1e). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of Gc(8BRG)Gcggc Duplex, PDB code: 3r1e:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of Gc(8BRG)Gcggc Duplex


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 Gc(8BRG)Gcggc Duplex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br3 b:9.6 occ:0.80 BR A:GRB3 0.0 9.6 0.8 BR A:BR11 1.4 22.6 0.2 C8 A:GRB3 1.9 8.9 1.0 N7 A:GRB3 2.8 8.6 1.0 N9 A:GRB3 2.9 8.8 1.0 C1' A:GRB3 3.2 8.8 1.0 C2' A:GRB3 3.6 8.5 1.0 N2 B:G7 3.6 8.9 1.0 O B:HOH12 3.7 12.9 1.0 O4' A:G4 3.7 8.2 1.0 O A:HOH12 3.8 10.2 1.0 C5 A:GRB3 3.9 8.1 1.0 O B:HOH36 4.0 13.6 1.0 C4 A:GRB3 4.0 8.6 1.0 N2 B:G6 4.1 8.2 1.0 C1' A:G4 4.1 8.0 1.0 C2 B:G7 4.1 8.6 1.0 O2' A:GRB3 4.1 9.2 1.0 N3 B:G7 4.2 8.8 1.0 N9 A:G4 4.3 7.8 1.0 C8 A:G4 4.4 8.3 1.0 O4' A:GRB3 4.6 8.6 1.0 O A:HOH51 4.7 16.8 1.0 C3' A:GRB3 4.9 8.2 1.0 C4 A:G4 4.9 7.8 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of Gc(8BRG)Gcggc Duplex


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 Gc(8BRG)Gcggc Duplex within 5.0Å range: probe atom residue distance (Å) B Occ B:Br3 b:11.8 occ:0.80 BR B:GRB3 0.0 11.8 0.8 BR B:BR10 1.6 23.6 0.2 C8 B:GRB3 1.9 10.3 1.0 N7 B:GRB3 2.8 9.9 1.0 N9 B:GRB3 2.9 10.7 1.0 C1' B:GRB3 3.3 10.7 1.0 C2' B:GRB3 3.4 10.7 1.0 O4' B:G4 3.5 8.9 1.0 O B:HOH42 3.5 16.4 1.0 N2 A:G7 3.7 11.7 1.0 N2 A:G6 3.7 9.9 0.5 N3 A:G7 3.7 11.1 1.0 O A:HOH39 3.7 19.2 1.0 C1' B:G4 3.9 8.5 1.0 N9 B:G4 3.9 8.4 1.0 C5 B:GRB3 3.9 10.0 1.0 C2 A:G7 3.9 11.0 1.0 O2' B:GRB3 3.9 11.4 1.0 C8 B:G4 3.9 9.1 1.0 N2 A:G6 4.0 8.8 0.5 C4 B:GRB3 4.0 10.2 1.0 O A:HOH63 4.1 22.0 1.0 O A:HOH70 4.2 21.7 1.0 C4 B:G4 4.5 7.8 1.0 N7 B:G4 4.6 8.8 1.0 O4' B:GRB3 4.7 11.1 1.0 C4 A:G7 4.7 10.9 1.0 C3' B:GRB3 4.8 10.8 1.0 C4' B:G4 4.9 8.5 1.0 N1 A:G7 4.9 11.0 1.0 C5 B:G4 4.9 8.5 1.0 C2 A:G6 5.0 8.8 0.5

Bromine binding site 3 out of 4 in the Crystal Structure of Gc(8BRG)Gcggc Duplex


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 Gc(8BRG)Gcggc Duplex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br11 b:22.6 occ:0.20 BR A:GRB3 1.4 9.6 0.8 O B:HOH36 3.0 13.6 1.0 C8 A:GRB3 3.1 8.9 1.0 N2 B:G7 3.4 8.9 1.0 N3 B:G7 3.6 8.8 1.0 O B:HOH12 3.7 12.9 1.0 N7 A:GRB3 3.8 8.6 1.0 C2 B:G7 3.8 8.6 1.0 O A:HOH12 4.0 10.2 1.0 N9 A:GRB3 4.1 8.8 1.0 C1' A:GRB3 4.3 8.8 1.0 N2 B:G6 4.5 8.2 1.0 O4' A:G4 4.7 8.2 1.0 C2' A:GRB3 4.8 8.5 1.0 C4 B:G7 4.8 8.2 1.0 O A:HOH51 4.9 16.8 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of Gc(8BRG)Gcggc Duplex


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 Gc(8BRG)Gcggc Duplex within 5.0Å range: probe atom residue distance (Å) B Occ B:Br10 b:23.6 occ:0.20 BR B:GRB3 1.6 11.8 0.8 O A:HOH63 2.6 22.0 1.0 C8 B:GRB3 3.4 10.3 1.0 O A:HOH70 3.6 21.7 1.0 O4' B:G4 3.6 8.9 1.0 C1' B:G4 3.7 8.5 1.0 N2 A:G6 3.7 9.9 0.5 O B:HOH42 3.9 16.4 1.0 N7 B:GRB3 4.0 9.9 1.0 N3 A:G7 4.1 11.1 1.0 N2 A:G6 4.1 8.8 0.5 N9 B:G4 4.1 8.4 1.0 C1' A:G7 4.4 12.6 1.0 O A:HOH39 4.4 19.2 1.0 N9 B:GRB3 4.5 10.7 1.0 O2' A:G7 4.5 15.2 1.0 C4 B:G4 4.6 7.8 1.0 C8 B:G4 4.7 9.1 1.0 N2 A:G7 4.7 11.7 1.0 C2 A:G7 4.7 11.0 1.0 C2' B:GRB3 4.7 10.7 1.0 C1' B:GRB3 4.8 10.7 1.0 C4 A:G7 4.8 10.9 1.0 N3 B:G4 4.9 7.9 1.0 O2' B:GRB3 4.9 11.4 1.0 C2' A:G7 4.9 12.7 1.0 C4' B:G4 4.9 8.5 1.0 N9 A:G7 5.0 11.4 1.0 C2 A:G6 5.0 8.8 0.5

A.Kiliszek, R.Kierzek, W.J.Krzyzosiak, W.Rypniewski. Crystal Structures of Cgg Rna Repeats with Implications For Fragile X-Associated Tremor Ataxia Syndrome. Nucleic Acids Res. V. 39 7308 2011.
ISSN: ISSN 0305-1048
PubMed: 21596781
DOI: 10.1093/NAR/GKR368