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Chlorine in PDB 5xiq: Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Halofuginone

Enzymatic activity of Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Halofuginone

All present enzymatic activity of Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Halofuginone:
6.1.1.15;

Protein crystallography data

The structure of Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Halofuginone, PDB code: 5xiq 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) 40.32 / 2.19
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 76.852, 90.898, 92.869, 89.86, 80.92, 75.82
R / Rfree (%) 16.5 / 20.7

Other elements in 5xiq:

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

Magnesium (Mg) 8 atoms
Bromine (Br) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Halofuginone (pdb code 5xiq). 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 Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Halofuginone, PDB code: 5xiq:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5xiq

Go back to Chlorine Binding Sites List in 5xiq
Chlorine binding site 1 out of 4 in the Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) 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 Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Halofuginone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1002

b:46.1
occ:1.00
 CL1 A:HFG1002 0.0 46.1 1.0
C6 A:HFG1002 1.7 42.5 1.0
C5 A:HFG1002 2.7 37.8 1.0
C7 A:HFG1002 2.7 42.4 1.0
BR1 A:HFG1002 3.2 59.7 1.0
CG A:PRO438 3.6 33.2 1.0
O A:HOH1230 3.8 33.2 1.0
CD1 A:LEU405 3.8 36.7 1.0
C10 A:HFG1002 4.0 35.1 1.0
C8 A:HFG1002 4.0 35.8 1.0
CB A:PRO438 4.3 31.7 1.0
CB A:PHE415 4.4 80.9 1.0
C9 A:HFG1002 4.5 37.2 1.0
CD2 A:PHE415 4.6 83.7 1.0
CG2 A:VAL419 4.6 36.0 1.0
CG A:LEU405 4.7 35.9 1.0
CG A:PHE415 4.7 87.1 1.0
CD2 A:LEU405 4.8 35.4 1.0
CD A:PRO438 4.9 31.7 1.0
CG2 A:THR439 5.0 29.4 1.0

Chlorine binding site 2 out of 4 in 5xiq

Go back to Chlorine Binding Sites List in 5xiq
Chlorine binding site 2 out of 4 in the Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) 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 Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Halofuginone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1002

b:55.0
occ:1.00
 CL1 B:HFG1002 0.0 55.0 1.0
C6 B:HFG1002 1.7 34.1 1.0
C5 B:HFG1002 2.7 31.0 1.0
C7 B:HFG1002 2.7 39.7 1.0
BR1 B:HFG1002 3.2 66.3 1.0
O B:HOH1166 3.6 48.7 1.0
O B:HOH1173 3.7 42.1 1.0
CG B:PRO438 3.7 34.4 1.0
CD1 B:LEU405 3.8 40.7 1.0
C10 B:HFG1002 3.9 35.2 1.0
C8 B:HFG1002 3.9 34.3 1.0
CB B:PHE415 4.2 44.2 0.5
CB B:PRO438 4.4 33.8 1.0
C9 B:HFG1002 4.5 34.3 1.0
CG2 B:VAL419 4.5 38.1 1.0
CG B:LEU405 4.6 42.3 1.0
CD2 B:LEU405 4.8 46.9 1.0
CG B:PHE415 4.8 44.2 0.5
CD2 B:PHE415 4.8 39.8 0.5

Chlorine binding site 3 out of 4 in 5xiq

Go back to Chlorine Binding Sites List in 5xiq
Chlorine binding site 3 out of 4 in the Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) 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 Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Halofuginone within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1002

b:45.4
occ:1.00
 CL1 C:HFG1002 0.0 45.4 1.0
C6 C:HFG1002 1.7 37.0 1.0
C5 C:HFG1002 2.7 32.0 1.0
C7 C:HFG1002 2.7 43.0 1.0
BR1 C:HFG1002 3.2 64.9 1.0
O C:HOH1208 3.5 38.2 1.0
CG C:PRO438 3.6 35.2 1.0
C8 C:HFG1002 4.0 32.4 1.0
C10 C:HFG1002 4.0 33.3 1.0
CD1 C:LEU405 4.0 34.1 1.0
CB C:PRO438 4.2 38.3 1.0
CB C:PHE415 4.3 87.5 1.0
CG2 C:VAL419 4.4 34.2 1.0
C9 C:HFG1002 4.5 35.8 1.0
CD2 C:PHE415 4.6 85.4 1.0
CG C:PHE415 4.7 85.1 1.0
CG C:LEU405 4.7 31.8 1.0
CD2 C:LEU405 4.9 34.2 1.0
CD C:PRO438 4.9 29.9 1.0
CG2 C:THR439 5.0 34.7 1.0

Chlorine binding site 4 out of 4 in 5xiq

Go back to Chlorine Binding Sites List in 5xiq
Chlorine binding site 4 out of 4 in the Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) 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 Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Halofuginone within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1002

b:58.4
occ:1.00
 CL1 D:HFG1002 0.0 58.4 1.0
C6 D:HFG1002 1.7 38.0 1.0
C7 D:HFG1002 2.7 40.8 1.0
C5 D:HFG1002 2.7 36.3 1.0
BR1 D:HFG1002 3.1 67.0 1.0
CG D:PRO438 3.5 35.3 1.0
O D:HOH1176 3.8 39.5 1.0
O D:HOH1175 3.8 53.3 1.0
CD1 D:LEU405 3.9 39.2 1.0
C8 D:HFG1002 4.0 33.3 1.0
C10 D:HFG1002 4.0 30.9 1.0
CB D:PRO438 4.2 31.0 1.0
CB D:PHE415 4.4 81.9 1.0
C9 D:HFG1002 4.5 31.0 1.0
CD2 D:PHE415 4.5 81.2 1.0
CG2 D:VAL419 4.7 37.1 1.0
CG D:PHE415 4.7 80.0 1.0
CG D:LEU405 4.7 41.6 1.0
CD D:PRO438 4.8 30.9 1.0
CD2 D:LEU405 4.8 44.2 1.0

Reference:

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
Page generated: Fri Jul 26 21:02:44 2024

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