Fluorine in PDB 3nz7: A Bimolecular Anti-Parallel-Stranded Oxytricha Nova Telomeric Quadruplex in Complex with A 3,6-Disubstituted Acridine Ligand Containing Bis-3-Fluoropyrrolidine End Side Chains

The structure of A Bimolecular Anti-Parallel-Stranded Oxytricha Nova Telomeric Quadruplex in Complex with A 3,6-Disubstituted Acridine Ligand Containing Bis-3-Fluoropyrrolidine End Side Chains, PDB code: 3nz7 was solved by N.H.Campbell, S.Neidle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	7.80 / 1.10
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	55.574, 42.704, 26.995, 90.00, 90.00, 90.00
R / Rfree (%)	13.8 / 15.9

The structure of A Bimolecular Anti-Parallel-Stranded Oxytricha Nova Telomeric Quadruplex in Complex with A 3,6-Disubstituted Acridine Ligand Containing Bis-3-Fluoropyrrolidine End Side Chains also contains other interesting chemical elements:

Potassium

(K)

4 atoms

The binding sites of Fluorine atom in the A Bimolecular Anti-Parallel-Stranded Oxytricha Nova Telomeric Quadruplex in Complex with A 3,6-Disubstituted Acridine Ligand Containing Bis-3-Fluoropyrrolidine End Side Chains (pdb code 3nz7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the A Bimolecular Anti-Parallel-Stranded Oxytricha Nova Telomeric Quadruplex in Complex with A 3,6-Disubstituted Acridine Ligand Containing Bis-3-Fluoropyrrolidine End Side Chains, PDB code: 3nz7:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the A Bimolecular Anti-Parallel-Stranded Oxytricha Nova Telomeric Quadruplex in Complex with A 3,6-Disubstituted Acridine Ligand Containing Bis-3-Fluoropyrrolidine End Side Chains


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of A Bimolecular Anti-Parallel-Stranded Oxytricha Nova Telomeric Quadruplex in Complex with A 3,6-Disubstituted Acridine Ligand Containing Bis-3-Fluoropyrrolidine End Side Chains within 5.0Å range: probe atom residue distance (Å) B Occ A:F17 b:17.2 occ:1.00 F23 A:SNS17 0.0 17.2 1.0 C22 A:SNS17 1.4 18.8 1.0 C21 A:SNS17 2.3 15.9 1.0 C24 A:SNS17 2.5 22.7 1.0 N20 A:SNS17 3.1 11.0 1.0 C25 A:SNS17 3.4 15.0 1.0 O A:HOH57 3.6 18.9 1.0 O A:HOH107 3.6 19.3 1.0 C19 A:SNS17 4.4 10.7 1.0 O A:HOH39 4.8 11.8 1.0

Fluorine binding site 2 out of 2 in the A Bimolecular Anti-Parallel-Stranded Oxytricha Nova Telomeric Quadruplex in Complex with A 3,6-Disubstituted Acridine Ligand Containing Bis-3-Fluoropyrrolidine End Side Chains


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of A Bimolecular Anti-Parallel-Stranded Oxytricha Nova Telomeric Quadruplex in Complex with A 3,6-Disubstituted Acridine Ligand Containing Bis-3-Fluoropyrrolidine End Side Chains within 5.0Å range: probe atom residue distance (Å) B Occ A:F17 b:37.4 occ:1.00 F34 A:SNS17 0.0 37.4 1.0 C33 A:SNS17 1.3 27.2 1.0 C35 A:SNS17 2.3 26.9 1.0 C32 A:SNS17 2.4 22.3 1.0 N31 A:SNS17 3.1 18.6 1.0 C36 A:SNS17 3.1 20.3 1.0 O A:HOH97 3.3 26.3 1.0 OP1 A:DT7 3.4 13.6 1.0 O A:HOH124 3.5 34.1 1.0 O A:HOH162 3.6 30.9 1.0 O A:HOH129 3.7 34.3 1.0 O A:HOH111 3.8 28.9 1.0 O A:HOH81 4.4 29.2 1.0 C30 A:SNS17 4.5 13.3 1.0 P A:DT7 4.8 10.7 1.0

N.H.Campbell, D.L.Smith, A.P.Reszka, S.Neidle, D.O'hagan. Fluorine in Medicinal Chemistry: Beta-Fluorination of Peripheral Pyrrolidines Attached to Acridine Ligands Affects Their Interactions with G-Quadruplex Dna. Org.Biomol.Chem. V. 9 1328 2011.
ISSN: ISSN 1477-0520
PubMed: 21221451
DOI: 10.1039/C0OB00886A