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

The structure of The First Crystal Structure of A Human Telomeric G-Quadruplex Dna Bound to A Metal-Containing Ligand (A Nickel Complex), PDB code: 3qsf 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 (°)	44.020, 54.909, 33.691, 90.00, 90.00, 90.00
R / Rfree (%)	23.7 / 32

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

Nickel	(Ni)	1 atom
Potassium	(K)	3 atoms

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 Nickel Complex) (pdb code 3qsf). 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 Nickel Complex), PDB code: 3qsf:
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 Nickel 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 Nickel Complex) within 5.0Å range: probe atom residue distance (Å) B Occ X:F3016 b:28.3 occ:0.50 F1 X:NUF3016 0.0 28.3 0.5 C11 X:NUF3016 1.3 27.4 0.5 C10 X:NUF3016 2.3 27.8 0.5 C12 X:NUF3016 2.4 27.4 0.5 F2 X:NUF3016 2.7 29.0 0.5 C9 X:NUF3016 3.6 29.1 0.5 C13 X:NUF3016 3.6 28.6 0.5 C8 X:NUF3016 4.1 29.4 0.5 N2 X:NUF3016 4.9 30.8 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 Nickel 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 Nickel Complex) within 5.0Å range: probe atom residue distance (Å) B Occ X:F3016 b:29.0 occ:0.50 F2 X:NUF3016 0.0 29.0 0.5 C10 X:NUF3016 1.3 27.8 0.5 C9 X:NUF3016 2.4 29.1 0.5 C11 X:NUF3016 2.4 27.4 0.5 F1 X:NUF3016 2.7 28.3 0.5 C8 X:NUF3016 3.6 29.4 0.5 C12 X:NUF3016 3.7 27.4 0.5 C13 X:NUF3016 4.1 28.6 0.5 N1 X:NUF3016 4.8 29.9 0.5 C7 X:NUF3016 5.0 31.1 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