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Chlorine in PDB 5xik: Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Tetrahydro Quinazolinone Febrifugine

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

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

Protein crystallography data

The structure of Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Tetrahydro Quinazolinone Febrifugine, PDB code: 5xik 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) 43.76 / 2.50
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 76.644, 90.140, 93.201, 89.46, 80.34, 76.07
R / Rfree (%) 18.5 / 24.4

Other elements in 5xik:

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

Magnesium (Mg) 8 atoms

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 4 in 5xik

Go back to Chlorine Binding Sites List in 5xik
Chlorine binding site 1 out of 4 in the Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Tetrahydro Quinazolinone Febrifugine


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 Tetrahydro Quinazolinone Febrifugine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1005

b:58.9
occ:1.00
 N A:LEU583 3.9 25.7 1.0
O A:HOH1122 4.0 32.3 1.0
CD A:ARG582 4.2 46.9 1.0
CA A:ARG582 4.2 32.2 1.0
CB A:ARG582 4.5 35.6 1.0
CG A:LEU583 4.6 25.8 1.0
C A:ARG582 4.6 27.2 1.0
CB A:LEU583 4.6 25.7 1.0
O A:LYS581 4.6 38.0 1.0
NH1 A:ARG582 4.8 52.3 1.0
CA A:LEU583 4.8 25.2 1.0
CD1 A:LEU583 4.9 24.7 1.0
CG A:ARG582 5.0 40.6 1.0

Chlorine binding site 2 out of 4 in 5xik

Go back to Chlorine Binding Sites List in 5xik
Chlorine binding site 2 out of 4 in the Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Tetrahydro Quinazolinone Febrifugine


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 Tetrahydro Quinazolinone Febrifugine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1005

b:66.1
occ:1.00
 CD C:ARG582 3.8 56.5 1.0
N C:LEU583 3.8 41.1 1.0
CA C:ARG582 3.9 44.7 1.0
O C:LYS581 4.2 49.1 1.0
CB C:ARG582 4.3 46.3 1.0
C C:ARG582 4.4 41.8 1.0
CG C:LEU583 4.4 37.4 1.0
NH1 C:ARG582 4.6 58.2 1.0
CD1 C:LEU583 4.6 35.8 1.0
CG C:ARG582 4.7 51.4 1.0
CB C:LEU583 4.7 38.8 1.0
CA C:LEU583 4.9 36.6 1.0
NE C:ARG582 4.9 61.3 1.0
N C:ARG582 4.9 44.0 1.0

Chlorine binding site 3 out of 4 in 5xik

Go back to Chlorine Binding Sites List in 5xik
Chlorine binding site 3 out of 4 in the Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Tetrahydro Quinazolinone Febrifugine


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 Tetrahydro Quinazolinone Febrifugine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1005

b:55.9
occ:1.00
 NE1 D:TRP471 3.0 36.4 1.0
O D:HOH1153 3.2 37.4 1.0
CD2 C:LEU430 3.8 30.5 1.0
CE1 C:TYR425 3.8 35.2 1.0
CD1 D:TRP471 3.9 32.3 1.0
NH1 D:ARG483 4.0 54.6 1.0
CE2 D:TRP471 4.1 32.8 1.0
CZ C:TYR425 4.2 35.5 1.0
CD1 C:TYR425 4.3 34.4 1.0
CD C:PRO431 4.4 40.1 1.0
OH C:TYR425 4.5 39.3 1.0
CZ2 D:TRP471 4.5 33.4 1.0
NH2 D:ARG483 4.6 46.0 1.0
CZ D:ARG483 4.8 50.6 1.0

Chlorine binding site 4 out of 4 in 5xik

Go back to Chlorine Binding Sites List in 5xik
Chlorine binding site 4 out of 4 in the Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Tetrahydro Quinazolinone Febrifugine


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 Tetrahydro Quinazolinone Febrifugine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1006

b:57.9
occ:1.00
 N D:LEU583 3.6 39.4 1.0
CA D:ARG582 3.8 49.7 1.0
CD D:ARG582 4.1 60.0 1.0
CB D:ARG582 4.2 52.7 1.0
C D:ARG582 4.3 42.4 1.0
O D:LYS581 4.4 51.5 1.0
CG D:LEU583 4.5 40.2 1.0
CB D:LEU583 4.5 37.8 1.0
CG D:ARG582 4.6 55.3 1.0
CD1 D:LEU583 4.6 36.8 1.0
CA D:LEU583 4.7 37.7 1.0
NH1 D:ARG582 4.7 57.3 1.0
N D:ARG582 5.0 52.4 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 21:02:45 2024

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