Calcium 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
Chlorine	(Cl)	12 atoms

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

Calcium binding site 1 out of 3 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 Calcium with other atoms in the Ca 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:Ca904 b:44.1 occ:1.00 OD1 A:ASP506 2.4 40.9 1.0 CG A:ASP506 3.4 44.0 1.0 O A:HOH1015 3.6 19.5 1.0 OD2 A:ASP506 3.7 42.4 1.0 OE1 A:GLU502 3.9 44.9 1.0 O A:GLU502 4.5 20.5 1.0 CB A:ASP506 4.8 19.2 1.0 CD A:GLU502 5.0 37.7 1.0

Calcium binding site 2 out of 3 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 Calcium with other atoms in the Ca 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:Ca905 b:69.9 occ:1.00 OE1 B:GLU734 3.1 35.6 1.0 NE2 A:HIS753 3.3 26.5 1.0 CD2 A:HIS753 4.1 28.1 1.0 CE1 A:HIS753 4.2 25.9 1.0 CD B:GLU734 4.3 38.0 1.0 O A:ARG751 4.4 27.8 1.0 CG B:GLU734 4.9 37.7 1.0 CB B:ALA730 4.9 14.2 1.0

Calcium binding site 3 out of 3 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 Calcium with other atoms in the Ca 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:Ca904 b:36.0 occ:1.00 O B:HOH1001 2.3 31.2 1.0 OD1 B:ASP506 2.4 49.8 1.0 CG B:ASP506 3.3 52.6 1.0 O B:HOH1015 3.4 18.8 1.0 OD2 B:ASP506 3.6 50.2 1.0 OE2 B:GLU502 3.9 40.7 1.0 O B:GLU502 4.7 19.6 1.0 CB B:ASP506 4.7 18.4 1.0

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