Chlorine 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
Bromine	(Br)	4 atoms

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

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1003 b:43.7 occ:1.00 CL1 A:HFG1003 0.0 43.7 1.0 C6 A:HFG1003 1.7 40.2 1.0 C5 A:HFG1003 2.7 37.0 1.0 C7 A:HFG1003 2.7 40.4 1.0 BR1 A:HFG1003 3.2 50.1 1.0 CG A:PRO358 3.6 23.8 1.0 CD1 A:LEU325 4.0 27.9 1.0 C8 A:HFG1003 4.0 37.8 1.0 C10 A:HFG1003 4.0 35.6 1.0 CE1 A:PHE335 4.1 58.1 1.0 CD1 A:PHE335 4.3 60.5 1.0 C9 A:HFG1003 4.5 34.5 1.0 CB A:PRO358 4.5 24.6 1.0 CD A:PRO358 4.8 24.7 1.0 CG2 A:VAL339 4.9 29.1 1.0 CG A:LEU325 4.9 28.2 1.0 CG2 A:THR359 5.0 21.9 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1003 b:61.9 occ:1.00 CL1 B:HFG1003 0.0 61.9 1.0 C6 B:HFG1003 1.7 48.3 1.0 C5 B:HFG1003 2.7 43.3 1.0 C7 B:HFG1003 2.7 48.6 1.0 BR1 B:HFG1003 3.2 75.7 1.0 CG B:PRO358 3.5 25.0 1.0 C8 B:HFG1003 4.0 45.1 1.0 C10 B:HFG1003 4.0 39.4 1.0 CD1 B:LEU325 4.0 29.6 1.0 CG2 B:VAL339 4.3 27.3 1.0 CB B:PRO358 4.4 25.9 1.0 C9 B:HFG1003 4.5 40.4 1.0 CD B:PRO358 4.6 25.6 1.0 CG B:LEU325 4.6 30.6 1.0 O B:PHE335 4.9 58.1 1.0 CD2 B:PHE335 4.9 59.2 1.0 CB B:PHE335 4.9 59.7 1.0 CD2 B:LEU325 4.9 30.1 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1003 b:63.5 occ:1.00 CL1 C:HFG1003 0.0 63.5 1.0 C6 C:HFG1003 1.7 59.8 1.0 C5 C:HFG1003 2.7 52.8 1.0 C7 C:HFG1003 2.7 63.1 1.0 BR1 C:HFG1003 3.2 84.4 1.0 CG C:PRO358 3.4 32.6 1.0 CD1 C:LEU325 4.0 41.6 1.0 C8 C:HFG1003 4.0 57.0 1.0 C10 C:HFG1003 4.0 51.4 1.0 CB C:PRO358 4.2 33.3 1.0 C9 C:HFG1003 4.5 53.4 1.0 CG2 C:VAL339 4.6 35.6 1.0 CD C:PRO358 4.7 31.6 1.0 CG C:LEU325 4.9 43.5 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1003 b:90.0 occ:1.00 CL1 D:HFG1003 0.0 90.0 1.0 C6 D:HFG1003 1.7 68.1 1.0 C5 D:HFG1003 2.7 58.7 1.0 C7 D:HFG1003 2.7 70.3 1.0 BR1 D:HFG1003 3.2 98.7 1.0 CG D:PRO358 3.6 31.0 1.0 CD1 D:LEU325 3.8 42.9 1.0 C10 D:HFG1003 3.9 57.0 1.0 C8 D:HFG1003 4.0 64.3 1.0 C9 D:HFG1003 4.5 58.8 1.0 CB D:PRO358 4.5 31.5 1.0 CG D:LEU325 4.5 43.4 1.0 CG2 D:VAL339 4.6 28.7 1.0 CD2 D:LEU325 4.6 42.4 1.0 CD D:PRO358 4.9 30.3 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