Bromine in PDB 7f9u: Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor T35 and Halofuginone

The structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor T35 and Halofuginone, PDB code: 7f9u was solved by Y.Manickam, N.Malhotra, A.Sharma, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	76.57 / 2.80
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	76.573, 76.573, 403.841, 90, 90, 90
R / Rfree (%)	16.4 / 22.4

The structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor T35 and Halofuginone also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Calcium	(Ca)	3 atoms
Chlorine	(Cl)	12 atoms

The binding sites of Bromine atom in the Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor T35 and Halofuginone (pdb code 7f9u). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 7 binding sites of Bromine where determined in the Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor T35 and Halofuginone, PDB code: 7f9u:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7;

Bromine binding site 1 out of 7 in the Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor T35 and Halofuginone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor T35 and Halofuginone within 5.0Å range: probe atom residue distance (Å) B Occ A:Br901 b:65.0 occ:0.61 BR1 A:HFG901 0.0 65.0 0.6 C7 A:HFG901 1.9 69.2 0.6 C8 A:HFG901 2.8 21.9 0.6 C6 A:HFG901 2.9 22.8 0.6 CL1 A:HFG901 3.3 39.6 0.6 CB A:PRO438 3.7 21.6 1.0 N A:VAL419 4.0 53.0 1.0 CG A:PRO438 4.0 22.2 1.0 C A:GLU418 4.1 60.7 1.0 C9 A:HFG901 4.1 21.6 0.6 C5 A:HFG901 4.2 22.6 0.6 CA A:VAL419 4.3 43.8 1.0 N A:GLU418 4.3 67.2 1.0 CB A:VAL419 4.3 37.7 1.0 CB A:GLU418 4.3 59.4 1.0 O A:GLU418 4.5 70.7 1.0 CA A:GLU418 4.5 62.1 1.0 C10 A:HFG901 4.7 22.0 0.6 CG2 A:VAL419 4.7 36.5 1.0 CG A:ARG470 4.7 31.8 1.0 CG A:PRO417 4.7 65.6 1.0 CB A:PRO417 4.7 65.3 1.0

Bromine binding site 2 out of 7 in the Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor T35 and Halofuginone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor T35 and Halofuginone within 5.0Å range: probe atom residue distance (Å) B Occ A:Br903 b:20.1 occ:0.20 O7' A:HFG901 3.3 19.6 0.6 C24 A:1TI902 3.4 18.4 0.9 NH1 A:ARG470 3.5 26.9 1.0 C25 A:1TI902 3.7 26.4 0.9 C19 A:1TI902 3.8 22.1 0.9 C23 A:1TI902 3.8 18.0 0.9 C2 A:HFG901 3.9 21.0 0.6 C39 A:HFG901 3.9 19.6 0.6 NH2 A:ARG470 4.0 34.2 1.0 C1' A:HFG901 4.1 21.1 0.6 C21 A:HFG901 4.2 20.7 0.6 CZ A:ARG470 4.2 29.6 1.0 C18 A:1TI902 4.2 18.3 0.9 O4' A:HFG901 4.3 20.6 0.6 C20 A:1TI902 4.4 17.8 0.9 N3 A:HFG901 4.5 21.3 0.6 N1 A:HFG901 4.7 21.1 0.6 C3' A:HFG901 4.8 20.7 0.6 C26 A:1TI902 4.9 17.7 0.9 C4' A:HFG901 4.9 19.4 0.6 C2' A:HFG901 5.0 20.2 0.6

Bromine binding site 3 out of 7 in the Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor T35 and Halofuginone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor T35 and Halofuginone within 5.0Å range: probe atom residue distance (Å) B Occ B:Br901 b:215.7 occ:1.00 BR1 B:HFG901 0.0 215.7 1.0 C7 B:HFG901 1.9 140.7 1.0 CB B:GLU418 2.8 77.2 1.0 C8 B:HFG901 2.8 99.1 1.0 C6 B:HFG901 2.9 95.0 1.0 CL1 B:HFG901 3.3 74.2 1.0 O B:PRO417 3.4 76.3 1.0 C B:GLU418 3.5 75.7 1.0 N B:VAL419 3.6 71.5 1.0 CA B:GLU418 3.6 76.1 1.0 CB B:PRO438 3.9 27.7 1.0 CG B:GLU418 4.0 73.5 1.0 O B:GLU418 4.0 82.9 1.0 C9 B:HFG901 4.1 51.6 1.0 C5 B:HFG901 4.2 75.2 1.0 CG1 B:VAL419 4.2 58.6 1.0 C B:PRO417 4.2 76.3 1.0 CA B:VAL419 4.3 60.5 1.0 N B:GLU418 4.3 75.6 1.0 CG B:PRO438 4.4 26.8 1.0 CG2 B:VAL419 4.5 50.9 1.0 CB B:VAL419 4.6 56.0 1.0 OE2 B:GLU418 4.6 70.3 1.0 C10 B:HFG901 4.6 21.9 1.0 CD B:GLU418 4.8 71.4 1.0

Bromine binding site 4 out of 7 in the Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor T35 and Halofuginone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor T35 and Halofuginone within 5.0Å range: probe atom residue distance (Å) B Occ B:Br903 b:82.0 occ:0.72 O7' B:HFG901 3.2 29.9 1.0 O4' B:HFG901 3.4 25.5 1.0 C21 B:HFG901 3.4 25.7 1.0 NH2 B:ARG470 3.6 37.5 1.0 C39 B:HFG901 3.6 19.2 1.0 NH1 B:ARG470 3.6 34.3 1.0 C24 B:1TI902 3.8 31.5 1.0 C1' B:HFG901 3.8 26.9 1.0 C3' B:HFG901 3.9 25.2 1.0 C2 B:HFG901 3.9 23.9 1.0 C25 B:1TI902 4.1 17.8 1.0 CZ B:ARG470 4.1 34.6 1.0 C23 B:1TI902 4.3 17.6 1.0 C2' B:HFG901 4.3 22.0 1.0 N3 B:HFG901 4.3 27.4 1.0 C19 B:1TI902 4.4 19.5 1.0 C18 B:1TI902 4.7 18.2 1.0 C4' B:HFG901 4.8 18.8 1.0 N1 B:HFG901 4.9 27.7 1.0

Bromine binding site 5 out of 7 in the Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor T35 and Halofuginone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor T35 and Halofuginone within 5.0Å range: probe atom residue distance (Å) B Occ C:Br901 b:64.7 occ:0.61 BR1 C:HFG901 0.0 64.7 0.6 C7 C:HFG901 1.9 48.4 0.6 C8 C:HFG901 2.8 40.9 0.6 C6 C:HFG901 2.9 38.4 0.6 CL1 C:HFG901 3.3 29.9 0.6 O C:GLU418 3.5 57.6 1.0 C C:GLU418 3.9 57.5 1.0 CB C:PRO438 4.0 35.1 1.0 CB C:GLU418 4.1 61.0 1.0 C9 C:HFG901 4.1 24.7 0.6 C5 C:HFG901 4.2 24.9 0.6 CG C:PRO438 4.2 34.9 1.0 N C:VAL419 4.4 57.5 1.0 CA C:GLU418 4.5 57.8 1.0 C10 C:HFG901 4.7 24.7 0.6 CB C:VAL419 4.7 50.0 1.0 CA C:VAL419 4.7 52.0 1.0 OE2 C:GLU418 4.7 63.2 1.0 N C:GLU418 4.8 55.7 1.0

Bromine binding site 6 out of 7 in the Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor T35 and Halofuginone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor T35 and Halofuginone within 5.0Å range: probe atom residue distance (Å) B Occ D:Br901 b:191.4 occ:1.00 BR1 D:HFG901 0.0 191.4 1.0 C7 D:HFG901 1.9 132.1 1.0 C8 D:HFG901 2.8 112.0 1.0 C6 D:HFG901 2.9 98.2 1.0 CL1 D:HFG901 3.3 65.3 1.0 CB D:PRO438 3.5 27.2 1.0 CB D:GLU418 3.6 48.6 1.0 CG2 D:VAL419 3.7 30.5 1.0 CG D:PRO438 3.8 27.1 1.0 CG D:GLU418 3.8 52.3 1.0 OE2 D:GLU418 3.9 54.1 1.0 C D:GLU418 3.9 39.2 1.0 O D:GLU418 4.0 39.2 1.0 CD D:GLU418 4.1 56.6 1.0 C9 D:HFG901 4.1 25.1 1.0 C5 D:HFG901 4.2 25.3 1.0 N D:VAL419 4.2 35.2 1.0 CA D:GLU418 4.3 46.5 1.0 N D:GLU418 4.5 56.3 1.0 CA D:VAL419 4.6 31.8 1.0 C10 D:HFG901 4.7 46.5 1.0 CB D:VAL419 4.7 31.8 1.0 CG D:ARG470 4.8 23.9 1.0 O D:VAL469 4.9 27.3 1.0 CA D:PRO438 5.0 29.9 1.0 OE1 D:GLU418 5.0 63.4 1.0

Bromine binding site 7 out of 7 in the Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor T35 and Halofuginone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor T35 and Halofuginone within 5.0Å range: probe atom residue distance (Å) B Occ D:Br903 b:84.8 occ:1.00 O7' D:HFG901 3.4 29.1 1.0 C24 D:1TI902 3.4 32.3 1.0 NH1 D:ARG470 3.5 26.6 1.0 NH2 D:ARG470 3.7 23.3 1.0 O4' D:HFG901 3.8 28.0 1.0 C25 D:1TI902 3.8 31.9 1.0 C23 D:1TI902 3.8 32.2 1.0 C2 D:HFG901 3.9 33.3 1.0 C19 D:1TI902 3.9 29.6 1.0 C21 D:HFG901 3.9 28.5 1.0 C39 D:HFG901 4.0 25.5 1.0 CZ D:ARG470 4.1 31.3 1.0 C1' D:HFG901 4.1 33.3 1.0 C18 D:1TI902 4.4 23.7 1.0 C20 D:1TI902 4.4 30.6 1.0 N3 D:HFG901 4.5 24.9 1.0 N1 D:HFG901 4.6 25.0 1.0 C3' D:HFG901 4.6 23.8 1.0 C2' D:HFG901 4.9 27.3 1.0 C26 D:1TI902 5.0 31.9 1.0

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