Chlorine 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:

Potassium (K) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 4 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7npx

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Chlorine 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 Chlorine with other atoms in the Cl 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:Cl603

b:55.3
occ:1.00
 CE1 A:HIS502 3.6 40.6 1.0
NE2 A:GLN327 3.7 38.0 1.0
ND1 A:HIS502 3.9 40.4 1.0
O A:HOH715 4.1 33.5 1.0
OH A:TYR521 4.1 40.0 1.0
CG A:PRO591 4.3 54.6 1.0
CZ A:TYR521 4.7 42.7 1.0
CE1 A:TYR521 4.7 44.4 1.0
CE A:LYS585 4.7 47.6 1.0
CD A:PRO591 4.8 54.5 1.0
NE2 A:HIS502 4.9 43.3 1.0
CD A:GLN327 4.9 36.7 1.0

Chlorine binding site 2 out of 4 in 7npx

Go back to Chlorine Binding Sites List in 7npx
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl605

b:55.0
occ:1.00
 NZ A:LYS213 2.8 70.2 1.0
N A:LEU150 3.5 46.3 1.0
CA A:GLY149 3.7 45.4 1.0
CB A:ASN209 3.8 49.0 1.0
CB A:LEU150 4.1 47.8 1.0
C A:GLY149 4.1 44.6 1.0
CE A:LYS213 4.3 70.4 1.0
O A:ASN209 4.4 49.5 1.0
CG A:ASN209 4.5 48.2 1.0
CA A:LEU150 4.5 46.9 1.0
C A:ASN209 4.5 48.4 1.0
CA A:ASN209 4.6 48.2 1.0
CG A:LYS213 4.7 62.4 1.0
OH A:TYR223 4.8 58.0 1.0
O A:HOH714 4.8 37.9 1.0
CD A:LYS213 4.9 68.1 1.0
ND2 A:ASN209 4.9 48.5 1.0
OD1 A:ASN209 5.0 47.5 1.0

Chlorine binding site 3 out of 4 in 7npx

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Chlorine 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 Chlorine with other atoms in the Cl 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
B:Cl603

b:60.8
occ:1.00
 ND1 B:HIS339 3.2 52.8 1.0
CE1 B:HIS173 3.9 70.9 1.0
NE2 B:HIS173 3.9 77.3 1.0
CB B:HIS339 4.1 54.6 1.0
CG B:HIS339 4.1 54.1 1.0
CE1 B:HIS339 4.2 53.4 1.0
CA B:HIS339 4.3 56.4 1.0
O B:HIS339 4.4 57.4 1.0
C B:HIS339 4.6 58.3 1.0
ND1 B:HIS173 4.9 68.0 1.0

Chlorine binding site 4 out of 4 in 7npx

Go back to Chlorine Binding Sites List in 7npx
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl606

b:54.0
occ:1.00
 O B:HOH729 2.9 41.0 1.0
NE1 B:TRP510 3.6 44.0 1.0
O B:HOH741 3.7 43.1 1.0
CG B:PRO542 3.9 46.4 1.0
CB B:PRO542 4.0 45.1 1.0
CD1 B:TRP510 4.0 44.1 1.0
CB B:GLU509 4.1 35.9 1.0
CG B:GLU509 4.7 35.4 1.0
CE2 B:TRP510 4.8 45.6 1.0
OD2 B:ASP177 5.0 38.6 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: Tue Jul 30 00:59:44 2024

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