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Potassium in PDB 7npx: Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 3-(3-Methoxyquinoxalin-2-Yl)Propanoic Acid at 24 Hours of Soaking

Enzymatic activity of Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 3-(3-Methoxyquinoxalin-2-Yl)Propanoic Acid at 24 Hours of Soaking

All present enzymatic activity of Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 3-(3-Methoxyquinoxalin-2-Yl)Propanoic Acid at 24 Hours of Soaking:
1.6.4.5;

Protein crystallography data

The structure of Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 3-(3-Methoxyquinoxalin-2-Yl)Propanoic Acid at 24 Hours of Soaking, PDB code: 7npx was solved by F.Fata, I.Silvestri, D.L.Williams, F.Angelucci, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.76 / 2.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.269, 87.933, 185.409, 90, 90, 90
R / Rfree (%) 21.1 / 26.1

Other elements in 7npx:

The structure of Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 3-(3-Methoxyquinoxalin-2-Yl)Propanoic Acid at 24 Hours of Soaking also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Potassium Binding Sites:

The binding sites of Potassium atom in the Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 3-(3-Methoxyquinoxalin-2-Yl)Propanoic Acid at 24 Hours of Soaking (pdb code 7npx). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 4 binding sites of Potassium where determined in the Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 3-(3-Methoxyquinoxalin-2-Yl)Propanoic Acid at 24 Hours of Soaking, PDB code: 7npx:
Jump to Potassium binding site number: 1; 2; 3; 4;

Potassium binding site 1 out of 4 in 7npx

Go back to Potassium Binding Sites List in 7npx
Potassium binding site 1 out of 4 in the Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 3-(3-Methoxyquinoxalin-2-Yl)Propanoic Acid at 24 Hours of Soaking


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 3-(3-Methoxyquinoxalin-2-Yl)Propanoic Acid at 24 Hours of Soaking within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K608

b:69.7
occ:1.00
 OE1 A:GLU140 4.3 68.2 1.0
O A:PRO141 4.5 56.2 1.0
CD A:GLU140 4.7 68.5 1.0
NZ A:LYS399 4.8 89.8 1.0
CG A:GLU140 5.0 65.5 1.0

Potassium binding site 2 out of 4 in 7npx

Go back to Potassium Binding Sites List in 7npx
Potassium binding site 2 out of 4 in the Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 3-(3-Methoxyquinoxalin-2-Yl)Propanoic Acid at 24 Hours of Soaking


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 3-(3-Methoxyquinoxalin-2-Yl)Propanoic Acid at 24 Hours of Soaking within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K609

b:53.2
occ:1.00
 O A:THR579 2.6 44.3 1.0
O A:ASP565 2.6 48.7 1.0
O A:THR567 2.7 44.6 1.0
OE1 B:GLN447 2.9 40.8 1.0
CD B:GLN447 3.5 43.1 1.0
NE2 B:GLN447 3.5 42.0 1.0
C A:ASP565 3.6 46.1 1.0
C A:THR579 3.6 41.2 1.0
CB A:THR579 3.6 42.2 1.0
C A:THR567 3.8 42.7 1.0
OG1 A:THR579 4.1 41.6 1.0
O A:PHE564 4.1 43.9 1.0
CA A:ASP565 4.1 43.8 1.0
O B:HOH719 4.1 39.0 1.0
CA A:THR579 4.2 40.5 1.0
CG2 A:THR580 4.3 41.5 1.0
CA A:ILE568 4.4 40.4 1.0
N A:ILE568 4.5 41.4 1.0
CD1 A:ILE568 4.6 43.4 1.0
N A:THR567 4.6 45.5 1.0
N A:THR580 4.7 40.6 1.0
CG2 A:THR579 4.7 42.3 1.0
N A:ARG566 4.7 45.7 1.0
C A:ARG566 4.9 46.6 1.0
CA A:THR567 4.9 43.6 1.0
CG B:GLN447 4.9 45.5 1.0
N A:GLY569 4.9 41.4 1.0
OH B:TYR451 4.9 53.5 1.0
C A:PHE564 5.0 41.3 1.0

Potassium binding site 3 out of 4 in 7npx

Go back to Potassium Binding Sites List in 7npx
Potassium binding site 3 out of 4 in the Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 3-(3-Methoxyquinoxalin-2-Yl)Propanoic Acid at 24 Hours of Soaking


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 3 of Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 3-(3-Methoxyquinoxalin-2-Yl)Propanoic Acid at 24 Hours of Soaking within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K610

b:61.3
occ:1.00
 N A:LYS506 3.6 36.7 1.0
O A:LYS506 3.6 39.3 1.0
CB A:PHE505 4.1 34.8 1.0
CA A:PHE505 4.1 35.2 1.0
O A:HOH759 4.1 45.1 1.0
O A:HOH702 4.3 46.2 1.0
C A:LYS506 4.3 36.9 1.0
C A:PHE505 4.4 36.7 1.0
CA A:LYS506 4.4 36.2 1.0
CG2 A:VAL593 4.6 80.8 1.0
CB A:LYS506 4.6 36.8 1.0

Potassium binding site 4 out of 4 in 7npx

Go back to Potassium Binding Sites List in 7npx
Potassium binding site 4 out of 4 in the Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 3-(3-Methoxyquinoxalin-2-Yl)Propanoic Acid at 24 Hours of Soaking


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 4 of Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 3-(3-Methoxyquinoxalin-2-Yl)Propanoic Acid at 24 Hours of Soaking within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K605

b:58.9
occ:1.00
 N B:LYS506 3.7 41.1 1.0
O B:LYS506 3.8 37.8 1.0
CB B:PHE505 4.0 38.6 1.0
CA B:PHE505 4.0 39.7 1.0
C B:PHE505 4.4 40.4 1.0
CG2 B:VAL593 4.4 67.3 1.0
O B:HOH750 4.5 44.5 1.0
CA B:LYS506 4.6 40.8 1.0
C B:LYS506 4.6 38.5 1.0
OG1 B:THR577 4.8 44.8 1.0
CB B:LYS506 4.8 42.6 1.0

Reference:

F.Fata, I.Silvestri, M.Ardini, R.Ippoliti, L.Di Leandro, N.Demitri, M.Polentarutti, A.Di Matteo, H.Lyu, G.R.J.Thatcher, P.A.Petukhov, D.L.Williams, F.Angelucci. Probing the Surface of A Parasite Drug Target Thioredoxin Glutathione Reductase Using Small Molecule Fragments. Acs Infect Dis. 2021.
ISSN: ESSN 2373-8227
PubMed: 33950676
DOI: 10.1021/ACSINFECDIS.0C00909
Page generated: Mon Aug 12 19:33:51 2024

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