Bromine in PDB 7f9v: 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: 7f9v 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)	75.07 / 1.82
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	77.067, 82.981, 105.521, 90, 103.08, 90
R / Rfree (%)	17.2 / 19.7

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

Fluorine	(F)	5 atoms
Chlorine	(Cl)	2 atoms
Iodine	(I)	10 atoms

The binding sites of Bromine atom in the Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor T35 and Halofuginone (pdb code 7f9v). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor T35 and Halofuginone, PDB code: 7f9v:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 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:Br902 b:86.8 occ:0.89 BR1 A:HFG902 0.0 86.8 0.9 C7 A:HFG902 1.9 57.6 0.9 C8 A:HFG902 2.8 49.1 0.9 C6 A:HFG902 2.9 46.8 0.9 O A:PHE415 3.2 78.6 0.8 CL1 A:HFG902 3.3 51.6 0.9 CG2 A:VAL419 3.4 55.1 1.0 CB A:GLU418 3.4 63.7 1.0 C A:GLU418 3.6 60.8 1.0 O A:GLU418 3.8 60.6 1.0 CB A:PRO438 3.8 35.2 1.0 N A:VAL419 3.9 59.1 1.0 CA A:GLU418 4.0 70.6 1.0 C A:PHE415 4.0 83.8 0.8 C9 A:HFG902 4.1 43.0 0.9 CG A:PRO438 4.1 36.4 1.0 C5 A:HFG902 4.2 38.4 0.9 CA A:VAL419 4.3 52.1 1.0 CB A:PHE415 4.3 80.5 0.8 CB A:VAL419 4.3 57.5 1.0 N A:GLU418 4.4 76.0 1.0 CA A:PHE415 4.5 79.8 0.8 C10 A:HFG902 4.7 37.0 0.9 CG A:PHE415 4.7 76.5 0.8 CD1 A:PHE415 4.9 76.6 0.8 N A:SER416 5.0 92.0 1.0

Bromine binding site 2 out of 8 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:Br905 b:54.6 occ:0.83 O7' A:HFG902 3.1 29.8 0.9 NH1 A:ARG470 3.3 33.9 1.0 NH2 A:ARG470 3.5 35.2 1.0 O4' A:HFG902 3.5 31.9 0.9 C21 A:HFG902 3.6 34.8 0.9 C2 A:HFG902 3.7 42.6 0.9 C1' A:HFG902 3.7 34.9 0.9 C24 A:1TI901 3.7 29.3 1.0 C25 A:1TI901 3.8 34.6 1.0 C39 A:HFG902 3.8 34.7 0.9 O A:HOH1275 3.9 33.2 0.5 CZ A:ARG470 3.9 39.9 1.0 O A:HOH1255 4.0 60.5 1.0 C23 A:1TI901 4.0 32.9 1.0 N3 A:HFG902 4.1 36.0 0.9 C19 A:1TI901 4.2 29.9 1.0 C3' A:HFG902 4.4 32.3 0.9 C18 A:1TI901 4.5 30.3 1.0 N1 A:HFG902 4.6 39.7 0.9 C2' A:HFG902 4.7 34.5 0.9 O A:HOH1275 4.7 35.8 0.5 C20 A:1TI901 4.7 29.2 1.0 O A:HOH1189 4.8 45.1 1.0 C4' A:HFG902 4.9 29.0 0.9

Bromine binding site 3 out of 8 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 A:Br908 b:72.9 occ:0.46 ND2 A:ASN550 3.3 41.3 1.0 CB A:ASN550 3.7 42.9 1.0 I A:IOD910 3.8 67.2 0.7 CD2 A:PHE342 3.8 38.1 1.0 CG A:ASN550 4.0 41.2 1.0 O A:HOH1113 4.4 62.3 1.0 CE2 A:PHE342 4.5 33.8 1.0 CB A:PHE342 4.7 37.9 1.0 CG A:PHE342 4.7 39.1 1.0 CB A:SER343 4.7 53.0 1.0 N A:SER343 4.8 43.7 1.0 OH A:TYR830 4.8 41.7 1.0

Bromine binding site 4 out of 8 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 A:Br911 b:78.1 occ:0.69 O B:HOH1207 3.2 63.0 1.0 O A:HOH1178 3.3 59.3 1.0 O A:HOH1065 3.7 64.7 1.0 CG A:ASP383 4.1 37.5 1.0 OD2 A:ASP383 4.2 33.2 1.0 CD A:GLN379 4.2 43.5 1.0 OD1 A:ASP383 4.2 31.8 1.0 NE2 A:GLN379 4.4 40.8 1.0 CD1 A:TRP465 4.4 28.7 1.0 OE1 A:GLN379 4.4 39.5 1.0 O B:HOH1017 4.4 31.0 1.0 NE1 A:TRP465 4.5 25.5 1.0 CG A:GLN379 4.5 34.5 1.0 NE2 B:GLN379 4.6 33.4 1.0 ND2 A:ASN393 4.6 27.9 1.0 OE1 B:GLU376 4.7 38.9 1.0 CB A:ASP383 4.7 30.2 1.0

Bromine binding site 5 out of 8 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 B:Br903 b:113.8 occ:1.00 BR1 B:HFG903 0.0 113.8 1.0 C7 B:HFG903 1.9 67.8 1.0 C8 B:HFG903 2.8 51.6 1.0 C6 B:HFG903 2.9 54.5 1.0 CL1 B:HFG903 3.3 58.1 1.0 CB B:PRO438 3.8 47.0 1.0 O B:GLU418 3.8 52.5 1.0 CG2 B:VAL419 3.8 70.4 1.0 C B:GLU418 4.0 55.4 1.0 N B:GLU418 4.1 76.4 1.0 CG B:PRO438 4.1 47.5 1.0 C9 B:HFG903 4.1 50.3 1.0 C5 B:HFG903 4.2 47.2 1.0 N B:VAL419 4.5 53.7 1.0 CA B:GLU418 4.6 64.1 1.0 C10 B:HFG903 4.7 50.4 1.0 CA B:VAL419 4.7 56.2 1.0 CB B:VAL419 4.7 67.3 1.0 O B:HOH1028 4.9 54.9 1.0 CG B:ARG470 5.0 40.1 1.0 CB B:GLU418 5.0 61.5 1.0

Bromine binding site 6 out of 8 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 B:Br905 b:53.9 occ:0.68 NH1 B:ARG470 3.3 35.8 1.0 O7' B:HFG903 3.4 36.4 1.0 O B:HOH1246 3.5 57.7 1.0 NH2 B:ARG470 3.6 36.9 1.0 C24 B:1TI902 3.6 32.0 1.0 C2 B:HFG903 3.6 46.9 1.0 O4' B:HFG903 3.6 38.3 1.0 C21 B:HFG903 3.6 45.0 1.0 C25 B:1TI902 3.7 43.5 1.0 C1' B:HFG903 3.7 50.3 1.0 CZ B:ARG470 3.9 40.0 1.0 C39 B:HFG903 3.9 35.2 1.0 C23 B:1TI902 3.9 38.4 1.0 C19 B:1TI902 4.1 34.2 1.0 N3 B:HFG903 4.1 48.1 1.0 C3' B:HFG903 4.4 36.1 1.0 C18 B:1TI902 4.5 34.1 1.0 O B:HOH1249 4.5 54.0 1.0 N1 B:HFG903 4.5 47.3 1.0 C20 B:1TI902 4.7 34.1 1.0 C2' B:HFG903 4.8 39.0 1.0 O B:HOH1257 4.8 59.7 1.0 C26 B:1TI902 4.9 39.0 1.0

Bromine binding site 7 out of 8 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 B:Br912 b:74.7 occ:0.49 O B:HOH1204 3.1 59.4 1.0 OE1 B:GLU630 3.4 56.0 1.0 CB B:GLU630 3.6 70.8 1.0 CG2 B:THR632 3.7 55.4 1.0 N B:ASN631 3.9 78.5 1.0 CD B:GLU630 4.0 59.7 1.0 OG1 B:THR632 4.0 57.7 1.0 N B:THR632 4.1 80.5 1.0 CG B:GLU630 4.1 62.5 1.0 CD2 B:LEU626 4.2 65.3 1.0 CA B:GLU630 4.2 80.1 1.0 C B:GLU630 4.2 77.8 1.0 CB B:THR632 4.4 63.1 1.0 O B:HOH1059 4.5 64.1 1.0 CA B:ASN631 4.6 80.0 1.0 OE2 B:GLU634 4.7 53.6 1.0 C B:ASN631 4.8 83.1 1.0 CA B:THR632 4.9 70.0 1.0 I B:IOD911 4.9 74.5 0.4

Bromine binding site 8 out of 8 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 8 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:Br913 b:80.0 occ:0.58 O B:HOH1242 2.9 65.8 1.0 O B:HOH1047 3.2 43.1 1.0 O B:ARG614 3.7 36.9 1.0 SG B:CYS518 3.8 35.0 1.0 CD B:LYS377 3.9 53.9 1.0 O B:HOH1252 4.3 49.4 1.0 CB B:CYS518 4.3 30.9 1.0 CB B:ARG614 4.4 33.7 1.0 C B:ARG614 4.4 32.4 1.0 CG1 B:VAL615 4.5 29.4 1.0 NZ B:LYS377 4.5 54.8 1.0 CA B:CYS518 4.7 29.7 1.0 O B:LYS377 4.7 28.4 1.0 CE B:LYS377 4.8 57.2 1.0 CB B:LYS377 4.8 33.2 1.0 CA B:ARG614 4.9 28.6 1.0 CG B:LYS377 5.0 45.7 1.0

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