Fluorine 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:

Potassium	(K)	3 atoms
Bromine	(Br)	1 atom
Copper	(Cu)	1 atom

The binding sites of Fluorine 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 Fluorine atom.
In total 2 binding sites of Fluorine where 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:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 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 Fluorine with other atoms in the F 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:F3016 b:39.4 occ:0.50 F1 X:CUF3016 0.0 39.4 0.5 C11 X:CUF3016 1.4 40.2 0.5 C10 X:CUF3016 2.4 40.7 0.5 C12 X:CUF3016 2.4 39.5 0.5 F2 X:CUF3016 2.8 41.0 0.5 C13 X:CUF3016 3.6 39.8 0.5 C9 X:CUF3016 3.7 40.5 0.5 C8 X:CUF3016 4.1 40.1 0.5 N2 X:CUF3016 4.8 40.5 0.5

Fluorine binding site 2 out of 2 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 Fluorine with other atoms in the F binding site number 2 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:F3016 b:41.0 occ:0.50 F2 X:CUF3016 0.0 41.0 0.5 C10 X:CUF3016 1.3 40.7 0.5 C9 X:CUF3016 2.4 40.5 0.5 C11 X:CUF3016 2.4 40.2 0.5 F1 X:CUF3016 2.8 39.4 0.5 C8 X:CUF3016 3.6 40.1 0.5 C12 X:CUF3016 3.7 39.5 0.5 C13 X:CUF3016 4.1 39.8 0.5 N1 X:CUF3016 4.8 40.5 0.5 C7 X:CUF3016 5.0 42.6 0.5

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