Fluorine in PDB 7f9t: Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor L97 and Halofuginone

The structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor L97 and Halofuginone, PDB code: 7f9t was solved by N.Malhotra, Y.Manickam, A.Sharma, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.07 / 1.49
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	70.587, 70.63, 76.485, 101.05, 92.19, 115.84
R / Rfree (%)	17.3 / 19.1

The structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor L97 and Halofuginone also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Bromine	(Br)	2 atoms

The binding sites of Fluorine atom in the Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor L97 and Halofuginone (pdb code 7f9t). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor L97 and Halofuginone, PDB code: 7f9t:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor L97 and Halofuginone


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor L97 and Halofuginone within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:25.4 occ:0.93 F A:1XK1001 0.0 25.4 0.9 C10 A:1XK1001 1.4 22.6 0.9 C9 A:1XK1001 2.3 21.3 0.9 C11 A:1XK1001 2.3 24.0 0.9 O A:HOH1129 3.2 46.0 0.7 CB A:PRO476 3.3 26.6 1.0 O A:LYS474 3.4 32.8 1.0 CA A:PRO476 3.5 25.9 1.0 C8 A:1XK1001 3.6 20.2 0.9 C12 A:1XK1001 3.6 23.1 0.9 N A:PRO476 3.6 26.1 1.0 CG A:ARG483 3.7 21.9 1.0 CD A:PRO476 3.9 30.2 1.0 CG A:PRO476 3.9 31.5 1.0 O A:ARG481 4.1 26.4 1.0 C13 A:1XK1001 4.1 21.6 0.9 O A:GLU472 4.1 28.9 1.0 C A:GLN475 4.1 25.5 1.0 NE A:ARG483 4.1 32.0 1.0 C A:LYS474 4.4 33.2 1.0 O A:GLN475 4.4 28.5 1.0 N A:ARG483 4.4 19.6 1.0 CD A:ARG483 4.5 25.2 1.0 CA A:GLY363 4.6 27.2 1.0 C A:THR482 4.6 19.7 1.0 CA A:THR482 4.6 21.2 1.0 C A:ARG481 4.7 22.2 1.0 C14 A:1XK1001 4.8 25.5 0.9 C7 A:1XK1001 4.8 21.0 0.9 CB A:ARG483 4.8 19.7 1.0 CB A:GLU472 4.9 28.3 1.0 CA A:ARG483 4.9 21.1 1.0 C A:GLU472 4.9 31.0 1.0 C A:PRO476 4.9 26.4 1.0 N A:THR482 5.0 20.3 1.0 CA A:GLN475 5.0 31.9 1.0 CZ A:ARG483 5.0 49.2 1.0

Fluorine binding site 2 out of 2 in the Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor L97 and Halofuginone


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor L97 and Halofuginone within 5.0Å range: probe atom residue distance (Å) B Occ B:F1001 b:24.0 occ:0.97 F B:1XK1001 0.0 24.0 1.0 C10 B:1XK1001 1.4 22.3 1.0 C9 B:1XK1001 2.3 20.8 1.0 C11 B:1XK1001 2.3 20.9 1.0 CB B:PRO476 3.2 25.7 1.0 O B:LYS474 3.4 35.4 1.0 CA B:PRO476 3.4 21.8 1.0 O B:HOH1129 3.5 51.8 1.0 C8 B:1XK1001 3.6 20.0 1.0 C12 B:1XK1001 3.6 20.7 1.0 N B:PRO476 3.7 24.8 1.0 CG B:ARG483 3.8 22.9 1.0 CD B:PRO476 4.0 24.5 1.0 CG B:PRO476 4.0 27.9 1.0 O B:ARG481 4.0 23.2 1.0 C13 B:1XK1001 4.1 21.7 1.0 O B:GLU472 4.1 28.5 1.0 C B:GLN475 4.2 25.4 1.0 NE B:ARG483 4.3 29.1 1.0 N B:ARG483 4.3 19.1 1.0 C B:LYS474 4.3 33.8 1.0 O B:GLN475 4.4 24.8 1.0 CD B:ARG483 4.4 26.1 1.0 CA B:THR482 4.4 18.5 1.0 C B:THR482 4.5 19.3 1.0 CA B:GLY363 4.6 23.4 1.0 C B:ARG481 4.6 23.1 1.0 N B:THR482 4.8 19.6 1.0 C14 B:1XK1001 4.8 22.9 1.0 C7 B:1XK1001 4.8 19.3 1.0 CB B:ARG483 4.8 19.6 1.0 C B:PRO476 4.9 24.0 1.0 CA B:ARG483 4.9 19.8 1.0 CB B:GLU472 4.9 25.4 1.0 C B:GLU472 5.0 26.6 1.0

N.Malhotra, Y.Manickam, A.Sharma. Tgprs with Double Inhibitors To Be Published.