Bromine in PDB 5xip: Crystal Structure of Eimeria Tenella Prolyl-Trna Synthetase (Etprs) in Complex with Halofuginone

The structure of Crystal Structure of Eimeria Tenella Prolyl-Trna Synthetase (Etprs) in Complex with Halofuginone, PDB code: 5xip was solved by V.Jain, Y.Manickam, A.Sharma, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.77 / 3.10
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	138.757, 138.757, 425.671, 90.00, 90.00, 120.00
R / Rfree (%)	18 / 23

The structure of Crystal Structure of Eimeria Tenella Prolyl-Trna Synthetase (Etprs) in Complex with Halofuginone also contains other interesting chemical elements:

Magnesium	(Mg)	4 atoms
Chlorine	(Cl)	4 atoms

The binding sites of Bromine atom in the Crystal Structure of Eimeria Tenella Prolyl-Trna Synthetase (Etprs) in Complex with Halofuginone (pdb code 5xip). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of Eimeria Tenella Prolyl-Trna Synthetase (Etprs) in Complex with Halofuginone, PDB code: 5xip:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of Eimeria Tenella Prolyl-Trna Synthetase (Etprs) in Complex with Halofuginone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Eimeria Tenella Prolyl-Trna Synthetase (Etprs) in Complex with Halofuginone within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1003 b:50.1 occ:1.00 BR1 A:HFG1003 0.0 50.1 1.0 C7 A:HFG1003 1.9 40.4 1.0 C8 A:HFG1003 2.8 37.8 1.0 C6 A:HFG1003 2.8 40.2 1.0 CL1 A:HFG1003 3.2 43.7 1.0 CB A:PRO358 3.5 24.6 1.0 CG A:PRO358 3.7 23.8 1.0 CG2 A:VAL339 3.8 29.1 1.0 CB A:GLU338 3.8 32.4 1.0 O A:PHE335 3.9 47.8 1.0 CD1 A:PHE335 4.0 60.5 1.0 C9 A:HFG1003 4.1 34.5 1.0 C5 A:HFG1003 4.1 37.0 1.0 N A:VAL339 4.2 28.9 1.0 OE1 A:GLU338 4.3 33.9 1.0 C A:GLU338 4.4 30.6 1.0 CG A:PHE335 4.4 64.4 1.0 CB A:PHE335 4.6 63.2 1.0 CE1 A:PHE335 4.6 58.1 1.0 CA A:GLU338 4.6 32.0 1.0 C10 A:HFG1003 4.7 35.6 1.0 C A:PHE335 4.7 52.0 1.0 CA A:VAL339 4.7 29.0 1.0 CB A:VAL339 4.9 29.1 1.0 CD A:PRO358 4.9 24.7 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of Eimeria Tenella Prolyl-Trna Synthetase (Etprs) in Complex with Halofuginone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Eimeria Tenella Prolyl-Trna Synthetase (Etprs) in Complex with Halofuginone within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1003 b:75.7 occ:1.00 BR1 B:HFG1003 0.0 75.7 1.0 C7 B:HFG1003 1.9 48.6 1.0 C8 B:HFG1003 2.8 45.1 1.0 C6 B:HFG1003 2.8 48.3 1.0 CL1 B:HFG1003 3.2 61.9 1.0 CG2 B:VAL339 3.2 27.3 1.0 O B:PHE335 3.3 58.1 1.0 CB B:PRO358 3.5 25.9 1.0 CG B:PRO358 3.7 25.0 1.0 N B:VAL339 3.7 29.6 1.0 C B:GLU338 3.8 33.5 1.0 CB B:GLU338 3.8 32.5 1.0 CA B:VAL339 4.0 27.2 1.0 O B:GLU338 4.1 34.7 1.0 C9 B:HFG1003 4.1 40.4 1.0 C5 B:HFG1003 4.1 43.3 1.0 CB B:VAL339 4.2 27.5 1.0 C B:PHE335 4.4 53.3 1.0 CA B:GLU338 4.4 33.4 1.0 C10 B:HFG1003 4.7 39.4 1.0 CD B:PRO358 4.8 25.6 1.0 CA B:PHE335 4.8 58.9 1.0 CB B:PHE335 4.8 59.7 1.0 CA B:PRO358 4.9 25.3 1.0 N B:GLU338 5.0 34.0 1.0 CG B:PHE335 5.0 61.6 1.0 CG1 B:VAL339 5.0 27.3 1.0 CG B:GLU338 5.0 32.5 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of Eimeria Tenella Prolyl-Trna Synthetase (Etprs) in Complex with Halofuginone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Eimeria Tenella Prolyl-Trna Synthetase (Etprs) in Complex with Halofuginone within 5.0Å range: probe atom residue distance (Å) B Occ C:Br1003 b:84.4 occ:1.00 BR1 C:HFG1003 0.0 84.4 1.0 C7 C:HFG1003 1.9 63.1 1.0 C8 C:HFG1003 2.8 57.0 1.0 C6 C:HFG1003 2.8 59.8 1.0 CL1 C:HFG1003 3.2 63.5 1.0 CG2 C:VAL339 3.5 35.6 1.0 CB C:PRO358 3.7 33.3 1.0 CB C:GLU338 3.8 38.8 1.0 CG C:PRO358 4.0 32.6 1.0 C9 C:HFG1003 4.1 53.4 1.0 C5 C:HFG1003 4.1 52.8 1.0 OE1 C:GLU338 4.1 40.9 1.0 N C:VAL339 4.3 39.1 1.0 C C:GLU338 4.4 40.0 1.0 CA C:GLU338 4.5 41.4 1.0 CD C:GLU338 4.6 37.6 1.0 C10 C:HFG1003 4.7 51.4 1.0 CA C:VAL339 4.7 38.0 1.0 N C:GLU338 4.7 44.9 1.0 CB C:VAL339 4.7 35.6 1.0 CG C:GLU338 4.8 37.4 1.0 O C:GLU338 5.0 38.7 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of Eimeria Tenella Prolyl-Trna Synthetase (Etprs) in Complex with Halofuginone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Eimeria Tenella Prolyl-Trna Synthetase (Etprs) in Complex with Halofuginone within 5.0Å range: probe atom residue distance (Å) B Occ D:Br1003 b:98.7 occ:1.00 BR1 D:HFG1003 0.0 98.7 1.0 C7 D:HFG1003 1.9 70.3 1.0 C8 D:HFG1003 2.8 64.3 1.0 C6 D:HFG1003 2.9 68.1 1.0 CL1 D:HFG1003 3.2 90.0 1.0 CG2 D:VAL339 3.6 28.7 1.0 CB D:PRO358 3.8 31.5 1.0 CB D:GLU338 3.8 35.8 1.0 N D:VAL339 3.9 31.3 1.0 CG D:PRO358 4.0 31.0 1.0 C9 D:HFG1003 4.1 58.8 1.0 C5 D:HFG1003 4.1 58.7 1.0 C D:GLU338 4.2 33.8 1.0 CA D:VAL339 4.2 29.5 1.0 OE1 D:GLU338 4.3 37.8 1.0 CB D:VAL339 4.5 28.7 1.0 CA D:GLU338 4.5 37.0 1.0 C10 D:HFG1003 4.6 57.0 1.0 O D:GLU338 4.8 32.8 1.0 O D:LYS336 4.8 39.2 1.0 N D:GLU338 4.8 42.3 1.0 CD D:GLU338 4.8 35.0 1.0 CG D:GLU338 4.9 36.2 1.0 N D:LYS336 4.9 36.3 1.0

V.Jain, M.Yogavel, H.Kikuchi, Y.Oshima, N.Hariguchi, M.Matsumoto, P.Goel, B.Touquet, R.S.Jumani, F.Tacchini-Cottier, K.Harlos, C.D.Huston, M.A.Hakimi, A.Sharma. Targeting Prolyl-Trna Synthetase to Accelerate Drug Discovery Against Malaria, Leishmaniasis, Toxoplasmosis, Cryptosporidiosis, and Coccidiosis Structure V. 25 1495 2017.
ISSN: ISSN 1878-4186
PubMed: 28867614
DOI: 10.1016/J.STR.2017.07.015