Bromine in PDB 7evu: Co-Crystal Structure of Toxoplasma Gondii Prolyl Trna Synthetase (Tgprs) in Complex with Hfg and JE6

The structure of Co-Crystal Structure of Toxoplasma Gondii Prolyl Trna Synthetase (Tgprs) in Complex with Hfg and JE6, PDB code: 7evu was solved by S.Mishra, 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)	54.24 / 1.70
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	70.754, 70.83, 76.036, 92.16, 101.44, 115.61
R / Rfree (%)	19.5 / 22.7

The structure of Co-Crystal Structure of Toxoplasma Gondii Prolyl Trna Synthetase (Tgprs) in Complex with Hfg and JE6 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Bromine atom in the Co-Crystal Structure of Toxoplasma Gondii Prolyl Trna Synthetase (Tgprs) in Complex with Hfg and JE6 (pdb code 7evu). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Co-Crystal Structure of Toxoplasma Gondii Prolyl Trna Synthetase (Tgprs) in Complex with Hfg and JE6, PDB code: 7evu:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Co-Crystal Structure of Toxoplasma Gondii Prolyl Trna Synthetase (Tgprs) in Complex with Hfg and JE6


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Co-Crystal Structure of Toxoplasma Gondii Prolyl Trna Synthetase (Tgprs) in Complex with Hfg and JE6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br901 b:78.8 occ:0.88 BR1 A:HFG901 0.0 78.8 0.9 C7 A:HFG901 1.9 33.5 0.9 C8 A:HFG901 2.8 26.7 0.9 C6 A:HFG901 2.9 26.3 0.9 O A:HOH1210 3.0 41.9 1.0 CL1 A:HFG901 3.3 34.8 0.9 CG1 A:VAL419 3.3 35.8 1.0 O A:GLU418 3.5 37.3 1.0 C A:GLU418 3.7 33.8 1.0 N A:GLU418 3.7 42.0 1.0 CB A:PRO438 3.9 22.1 1.0 CA A:GLU418 4.1 38.4 1.0 N A:VAL419 4.1 29.5 1.0 C9 A:HFG901 4.1 22.4 0.9 CB A:PRO417 4.1 48.6 1.0 C5 A:HFG901 4.2 28.7 0.9 CB A:GLU418 4.2 49.7 1.0 CG A:PRO438 4.2 21.3 1.0 CA A:VAL419 4.4 28.2 1.0 CB A:VAL419 4.5 32.6 1.0 C A:PRO417 4.5 47.2 1.0 C10 A:HFG901 4.6 22.5 0.9 O A:HOH1001 4.7 45.8 1.0 CA A:PRO417 4.8 48.3 1.0 CG A:ARG470 4.9 26.7 1.0

Bromine binding site 2 out of 2 in the Co-Crystal Structure of Toxoplasma Gondii Prolyl Trna Synthetase (Tgprs) in Complex with Hfg and JE6


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Co-Crystal Structure of Toxoplasma Gondii Prolyl Trna Synthetase (Tgprs) in Complex with Hfg and JE6 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br901 b:71.4 occ:0.86 BR1 B:HFG901 0.0 71.4 0.9 C7 B:HFG901 1.9 33.3 0.9 C8 B:HFG901 2.8 28.6 0.9 C6 B:HFG901 2.9 26.1 0.9 O B:HOH1210 3.0 46.6 1.0 CL1 B:HFG901 3.3 37.0 0.9 CG1 B:VAL419 3.3 41.9 1.0 O B:GLU418 3.4 40.5 1.0 C B:GLU418 3.7 40.3 1.0 CB B:PRO438 3.8 22.7 1.0 N B:GLU418 3.8 57.0 1.0 C9 B:HFG901 4.1 25.7 0.9 N B:VAL419 4.1 32.8 1.0 CB B:PRO417 4.1 51.8 1.0 C5 B:HFG901 4.2 27.9 0.9 CG B:PRO438 4.2 25.6 1.0 CA B:GLU418 4.2 46.2 1.0 CA B:VAL419 4.4 29.5 1.0 CB B:GLU418 4.5 54.0 1.0 CB B:VAL419 4.5 42.8 1.0 C B:PRO417 4.5 57.0 1.0 C10 B:HFG901 4.6 23.6 0.9 O B:HOH1020 4.8 41.1 1.0 CA B:PRO417 4.8 57.8 1.0 CG B:ARG470 4.9 31.3 1.0

Y.Manickam, N.Malhotra, S.Mishra, P.Babbar, A.Dusane, B.Laleu, V.Bellini, M.A.Hakimi, A.Bougdour, A.Sharma. Double Drugging of Prolyl-Trna Synthetase Provides A New Paradigm For Anti-Infective Drug Development. Plos Pathog. V. 18 10363 2022.
ISSN: ESSN 1553-7374
PubMed: 35333915
DOI: 10.1371/JOURNAL.PPAT.1010363