Chlorine 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
Bromine	(Br)	7 atoms
Calcium	(Ca)	3 atoms

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>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 12 binding sites of Chlorine where determined in the Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor T35 and Halofuginone, PDB code: 7f9u:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 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 Chlorine with other atoms in the Cl 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:Cl901 b:39.6 occ:0.61 CL1 A:HFG901 0.0 39.6 0.6 C6 A:HFG901 1.7 22.8 0.6 C5 A:HFG901 2.7 22.6 0.6 C7 A:HFG901 2.7 69.2 0.6 BR1 A:HFG901 3.3 65.0 0.6 C10 A:HFG901 4.0 22.0 0.6 C8 A:HFG901 4.0 21.9 0.6 CG A:PRO438 4.1 22.2 1.0 CG A:PRO417 4.2 65.6 1.0 C9 A:HFG901 4.5 21.6 0.6 CB A:PRO438 4.8 21.6 1.0 CD1 A:LEU405 4.8 38.3 1.0 CB A:PRO417 4.9 65.3 1.0

Chlorine binding site 2 out of 12 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 Chlorine with other atoms in the Cl 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:Cl906 b:50.2 occ:1.00 NE2 A:GLN619 3.2 19.0 1.0 O A:ASP650 3.8 27.3 1.0 NH1 A:ARG652 3.8 20.7 1.0 OE1 A:GLN619 3.9 27.4 1.0 CD A:GLN619 4.0 21.6 1.0 CE A:MET717 4.4 37.0 1.0 CZ A:ARG652 4.7 20.4 1.0 C A:ASP650 4.8 27.1 1.0 NH2 A:ARG652 4.8 15.5 1.0

Chlorine binding site 3 out of 12 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 Chlorine with other atoms in the Cl 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:Cl907 b:45.8 occ:1.00 O A:GLU376 4.1 23.9 1.0 NH2 A:ARG380 4.2 28.8 1.0 C A:GLU376 4.3 15.7 1.0 CB A:GLU376 4.3 15.9 1.0 CA A:LYS377 4.4 15.5 1.0 NZ A:LYS377 4.4 24.7 1.0 CB A:ARG380 4.4 18.9 1.0 N A:LYS377 4.4 15.6 1.0 CZ A:ARG380 4.4 29.2 1.0 CD A:LYS377 4.5 24.1 1.0 NE A:ARG380 4.5 27.5 1.0 CE A:LYS377 4.7 25.6 1.0 OE2 A:GLU376 4.7 39.6 1.0 CG A:ARG380 4.7 21.1 1.0 CA A:GLU376 4.9 15.8 1.0

Chlorine binding site 4 out of 12 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 Chlorine with other atoms in the Cl 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:Cl908 b:55.7 occ:1.00 N A:GLY633 3.1 25.7 1.0 CA A:GLY633 3.5 25.9 1.0 N A:GLU634 3.7 25.6 1.0 C A:ASN631 3.7 33.3 1.0 CA A:ASN631 3.8 37.9 1.0 N A:THR632 3.8 30.5 1.0 C A:GLY633 4.1 29.7 1.0 O A:ASN631 4.1 33.8 1.0 C A:THR632 4.2 33.3 1.0 N A:ASN631 4.5 45.9 1.0 CA A:THR632 4.6 30.6 1.0 CB A:GLU634 4.8 25.7 1.0 CA A:GLU634 4.8 25.2 1.0 CB A:ASN631 4.9 34.7 1.0 OG1 A:THR632 5.0 29.4 1.0

Chlorine binding site 5 out of 12 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 Chlorine with other atoms in the Cl 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:Cl901 b:74.2 occ:1.00 CL1 B:HFG901 0.0 74.2 1.0 C6 B:HFG901 1.7 95.0 1.0 C5 B:HFG901 2.7 75.2 1.0 C7 B:HFG901 2.7 140.7 1.0 BR1 B:HFG901 3.3 215.7 1.0 C10 B:HFG901 4.0 21.9 1.0 C8 B:HFG901 4.0 99.1 1.0 CG B:PRO438 4.2 26.8 1.0 CD1 B:LEU405 4.4 54.7 1.0 C9 B:HFG901 4.5 51.6 1.0 CG1 B:VAL419 4.5 58.6 1.0 O B:PRO417 4.6 76.3 1.0 CG B:LEU405 4.7 56.2 1.0 CB B:PRO438 4.8 27.7 1.0 CG2 B:VAL419 4.8 50.9 1.0 CD2 B:LEU405 4.8 54.6 1.0

Chlorine binding site 6 out of 12 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 Chlorine with other atoms in the Cl 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:Cl905 b:55.5 occ:1.00 O B:ASP650 3.6 29.2 1.0 OE1 B:GLN619 3.6 36.0 1.0 NE2 B:GLN619 3.9 35.9 1.0 CD B:GLN619 4.2 32.9 1.0 NH1 B:ARG652 4.2 19.9 1.0 CE B:MET717 4.3 30.0 1.0 C B:ASP650 4.4 30.2 1.0 CD2 B:LEU714 4.6 15.8 1.0 CB B:ASP650 4.8 41.2 1.0 CA B:ILE651 4.8 15.7 1.0 N B:ILE651 4.8 37.0 1.0

Chlorine binding site 7 out of 12 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 Chlorine with other atoms in the Cl 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:Cl906 b:22.5 occ:0.65 O B:GLU516 3.9 23.9 1.0 CE2 B:PHE725 4.0 29.1 1.0 CD2 B:PHE725 4.1 28.2 1.0 CZ B:PHE725 4.3 14.6 1.0 CG B:PHE725 4.4 22.8 1.0 C B:GLU516 4.6 20.1 1.0 CG B:GLU517 4.7 32.9 1.0 CE1 B:PHE725 4.7 26.9 1.0 CD1 B:PHE725 4.7 24.2 1.0 CB B:GLU516 4.8 19.7 1.0 CA B:GLU517 4.9 14.5 1.0

Chlorine binding site 8 out of 12 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 Chlorine with other atoms in the Cl 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:Cl907 b:58.3 occ:1.00 CA B:GLY719 3.7 15.9 1.0 NH1 B:ARG695 3.7 19.2 1.0 NH2 B:ARG722 3.9 58.6 1.0 NH1 B:ARG722 4.4 57.7 1.0 O B:GLU715 4.4 27.2 1.0 C B:GLY719 4.5 18.3 1.0 N B:GLY719 4.5 16.6 1.0 CZ B:ARG722 4.5 57.1 1.0 CA B:LEU716 4.8 20.2 1.0 O B:LEU716 4.8 26.1 1.0 CZ B:ARG695 4.9 22.6 1.0 CD2 B:LEU716 4.9 14.9 1.0

Chlorine binding site 9 out of 12 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 Chlorine with other atoms in the Cl binding site number 9 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:Cl901 b:29.9 occ:0.61 CL1 C:HFG901 0.0 29.9 0.6 C6 C:HFG901 1.7 38.4 0.6 C5 C:HFG901 2.7 24.9 0.6 C7 C:HFG901 2.7 48.4 0.6 BR1 C:HFG901 3.3 64.7 0.6 CG C:PRO438 3.7 34.9 1.0 C10 C:HFG901 4.0 24.7 0.6 C8 C:HFG901 4.0 40.9 0.6 CB C:PRO438 4.5 35.1 1.0 C9 C:HFG901 4.5 24.7 0.6 CD1 C:LEU405 4.8 50.8 1.0 CD C:PRO438 4.9 32.6 1.0 CG C:LEU405 4.9 54.1 1.0 CD2 C:LEU405 4.9 55.3 1.0

Chlorine binding site 10 out of 12 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 Chlorine with other atoms in the Cl binding site number 10 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:Cl903 b:36.9 occ:1.00 CE C:MET601 3.7 43.4 1.0 OH C:TYR830 4.0 29.1 1.0 CG2 C:THR477 4.2 33.7 1.0 O C:HOH1007 4.3 25.3 1.0 CG C:TYR346 4.3 25.7 1.0 CE2 C:PHE342 4.3 29.6 1.0 CB C:TYR346 4.4 22.9 1.0 CA C:SER343 4.4 24.8 1.0 CD2 C:TYR346 4.4 22.6 1.0 CD2 C:PHE342 4.4 28.1 1.0 OG C:SER343 4.4 36.5 1.0 CB C:SER343 4.7 32.5 1.0 ND2 C:ASN550 4.9 25.2 1.0 N C:SER343 5.0 24.8 1.0 CD1 C:TYR346 5.0 24.1 1.0 O C:PHE342 5.0 23.9 1.0 CE2 C:TYR346 5.0 22.2 1.0

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