Fluorine in PDB 3nyp: 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: 3nyp 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)	21.99 / 1.18
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.800, 44.460, 28.140, 90.00, 90.00, 90.00
R / Rfree (%)	16.5 / 18.8

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 3nyp). 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: 3nyp:
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:23.6 occ:0.90 F23 A:RNR17 0.0 23.6 0.9 C22 A:RNR17 1.3 22.7 0.7 C21 A:RNR17 2.3 22.5 0.5 C24 A:RNR17 2.3 22.4 1.0 N20 A:RNR17 3.2 17.5 0.8 C25 A:RNR17 3.3 19.8 1.0 O B:HOH112 3.8 39.6 1.0 O3' B:DG12 4.4 12.9 1.0 O B:HOH31 4.5 16.5 1.0 C19 A:RNR17 4.6 10.3 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:56.1 occ:1.00 F34 A:RNR17 0.0 56.1 1.0 C33 A:RNR17 1.3 43.0 1.0 C35 A:RNR17 2.3 42.0 1.0 C32 A:RNR17 2.3 28.4 1.0 C36 A:RNR17 3.1 33.1 1.0 N31 A:RNR17 3.2 25.8 1.0 O A:HOH110 3.7 39.8 1.0 OP1 A:DT7 4.2 18.5 1.0 O A:HOH147 4.5 35.2 0.5 C30 A:RNR17 4.6 16.8 1.0 O A:HOH92 5.0 33.8 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