Bromine in PDB 3qsc: The First Crystal Structure of A Human Telomeric G-Quadruplex Dna Bound to A Metal-Containing Ligand (A Copper Complex)

The structure of The First Crystal Structure of A Human Telomeric G-Quadruplex Dna Bound to A Metal-Containing Ligand (A Copper Complex), PDB code: 3qsc was solved by N.H.Campbell, N.H.Abd Karim, G.N.Parkinson, R.Vilar, S.Neidle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.40
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	43.753, 54.786, 33.430, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 23.4

The structure of The First Crystal Structure of A Human Telomeric G-Quadruplex Dna Bound to A Metal-Containing Ligand (A Copper Complex) also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Potassium	(K)	3 atoms
Copper	(Cu)	1 atom

The binding sites of Bromine atom in the The First Crystal Structure of A Human Telomeric G-Quadruplex Dna Bound to A Metal-Containing Ligand (A Copper Complex) (pdb code 3qsc). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the The First Crystal Structure of A Human Telomeric G-Quadruplex Dna Bound to A Metal-Containing Ligand (A Copper Complex), PDB code: 3qsc:

Bromine binding site 1 out of 1 in the The First Crystal Structure of A Human Telomeric G-Quadruplex Dna Bound to A Metal-Containing Ligand (A Copper Complex)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of The First Crystal Structure of A Human Telomeric G-Quadruplex Dna Bound to A Metal-Containing Ligand (A Copper Complex) within 5.0Å range: probe atom residue distance (Å) B Occ X:Br1006 b:37.2 occ:1.00 BR X:BRU1006 0.0 37.2 1.0 C5 X:BRU1006 1.9 34.0 1.0 C6 X:BRU1006 2.8 30.9 1.0 C4 X:BRU1006 2.9 34.2 1.0 O4 X:BRU1006 3.0 31.7 1.0 O2 X:DT1005 3.5 57.4 1.0 C1' X:DT1005 3.6 43.5 1.0 O X:HOH4 3.9 47.5 1.0 O X:HOH9 4.0 54.4 1.0 O3' X:DT1005 4.1 34.4 1.0 N1 X:BRU1006 4.1 32.9 1.0 N3 X:BRU1006 4.1 33.0 1.0 O4' X:DT1005 4.1 39.9 1.0 C2 X:DT1005 4.1 57.9 1.0 N1 X:DT1005 4.3 53.7 1.0 C2' X:DT1005 4.6 38.0 1.0 C2 X:BRU1006 4.6 33.8 1.0 O5' X:BRU1006 4.8 32.4 1.0 C3' X:DT1005 4.8 35.8 1.0 OP2 X:BRU1006 4.8 36.2 1.0 C4' X:DT1005 4.9 36.5 1.0 P X:BRU1006 5.0 33.2 1.0

N.H.Campbell, N.H.Karim, G.N.Parkinson, M.Gunaratnam, V.Petrucci, A.K.Todd, R.Vilar, S.Neidle. Molecular Basis of Structure-Activity Relationships Between Salphen Metal Complexes and Human Telomeric Dna Quadruplexes. J.Med.Chem. V. 55 209 2012.
ISSN: ISSN 0022-2623
PubMed: 22112241
DOI: 10.1021/JM201140V