Bromine in PDB 5xio: Crystal Structure of Cryptosporidium Parvum Prolyl-Trna Synthetase (Cpprs) in Complex with Halofuginone

The structure of Crystal Structure of Cryptosporidium Parvum Prolyl-Trna Synthetase (Cpprs) in Complex with Halofuginone, PDB code: 5xio 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)	29.31 / 2.46
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	82.768, 112.635, 140.494, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 25.2

The structure of Crystal Structure of Cryptosporidium Parvum Prolyl-Trna Synthetase (Cpprs) in Complex with Halofuginone also contains other interesting chemical elements:

Zinc	(Zn)	2 atoms
Chlorine	(Cl)	2 atoms

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

Bromine binding site 1 out of 2 in the Crystal Structure of Cryptosporidium Parvum Prolyl-Trna Synthetase (Cpprs) 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 Cryptosporidium Parvum Prolyl-Trna Synthetase (Cpprs) in Complex with Halofuginone within 5.0Å range: probe atom residue distance (Å) B Occ A:Br801 b:90.3 occ:1.00 BR1 A:HFG801 0.0 90.3 1.0 C7 A:HFG801 1.9 44.1 1.0 C8 A:HFG801 2.8 35.2 1.0 C6 A:HFG801 2.9 43.3 1.0 CL1 A:HFG801 3.3 51.8 1.0 O A:PHE307 3.6 0.2 1.0 CG2 A:VAL311 3.6 34.6 1.0 CB A:GLU310 3.8 51.9 1.0 C A:GLU310 3.8 41.2 1.0 N A:VAL311 4.0 36.1 1.0 O A:GLU310 4.0 34.8 1.0 CB A:PRO330 4.1 24.4 1.0 C9 A:HFG801 4.1 32.0 1.0 CA A:GLU310 4.2 50.5 1.0 C5 A:HFG801 4.2 33.3 1.0 CG A:GLU310 4.2 53.5 1.0 CA A:VAL311 4.4 34.1 1.0 CG A:ARG362 4.4 26.1 1.0 N A:GLU310 4.4 60.1 1.0 C A:PHE307 4.5 0.9 1.0 CB A:VAL311 4.7 34.5 1.0 C10 A:HFG801 4.7 29.3 1.0 CB A:PHE307 4.8 79.8 1.0 CG A:PRO330 4.8 25.4 1.0 OE1 A:GLU310 4.8 51.7 1.0 CD A:ARG362 4.9 25.4 1.0 CB A:ARG362 4.9 26.4 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Cryptosporidium Parvum Prolyl-Trna Synthetase (Cpprs) 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 Cryptosporidium Parvum Prolyl-Trna Synthetase (Cpprs) in Complex with Halofuginone within 5.0Å range: probe atom residue distance (Å) B Occ B:Br802 b:91.8 occ:1.00 BR1 B:HFG802 0.0 91.8 1.0 C7 B:HFG802 1.9 40.6 1.0 C8 B:HFG802 2.8 34.3 1.0 C6 B:HFG802 2.9 41.6 1.0 CL1 B:HFG802 3.4 49.5 1.0 CB B:GLU310 3.6 47.3 1.0 CG2 B:VAL311 3.6 32.1 1.0 O B:PHE307 3.6 97.7 1.0 C B:GLU310 3.7 40.8 1.0 N B:VAL311 3.8 28.8 1.0 O B:GLU310 4.1 33.9 1.0 CA B:GLU310 4.1 49.1 1.0 C9 B:HFG802 4.1 32.2 1.0 CB B:PRO330 4.2 24.2 1.0 C5 B:HFG802 4.2 33.0 1.0 CA B:VAL311 4.3 27.2 1.0 CG B:ARG362 4.4 26.2 1.0 CG B:GLU310 4.4 51.7 1.0 C B:PHE307 4.5 0.9 1.0 CB B:VAL311 4.6 29.5 1.0 CA B:PHE307 4.6 94.7 1.0 N B:GLU310 4.6 65.8 1.0 C10 B:HFG802 4.7 29.6 1.0 CB B:PHE307 4.8 79.7 1.0 CD B:ARG362 4.8 26.5 1.0 OE2 B:GLU310 4.8 45.8 1.0 CD B:GLU310 4.9 59.3 1.0 CB B:ARG362 4.9 25.4 1.0 CG B:PRO330 4.9 25.7 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