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Calcium in PDB 6zp3: Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 2-Methylindole-3-Acetic Acid

Enzymatic activity of Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 2-Methylindole-3-Acetic Acid

All present enzymatic activity of Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 2-Methylindole-3-Acetic Acid:
1.8.1.9;

Protein crystallography data

The structure of Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 2-Methylindole-3-Acetic Acid, PDB code: 6zp3 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) 39.68 / 1.80
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 141.849, 102.186, 58.572, 90, 112.94, 90
R / Rfree (%) 17.2 / 20.6

Other elements in 6zp3:

The structure of Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 2-Methylindole-3-Acetic Acid also contains other interesting chemical elements:

Potassium (K) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 2-Methylindole-3-Acetic Acid (pdb code 6zp3). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 2-Methylindole-3-Acetic Acid, PDB code: 6zp3:

Calcium binding site 1 out of 1 in 6zp3

Go back to Calcium Binding Sites List in 6zp3
Calcium binding site 1 out of 1 in the Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 2-Methylindole-3-Acetic Acid


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 2-Methylindole-3-Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca606

b:21.6
occ:1.00
 O A:ASP565 2.6 20.3 1.0
O A:THR579 2.6 16.6 1.0
O A:THR567 2.6 19.7 1.0
O A:HOH886 2.8 18.4 1.0
HB A:THR579 2.8 18.9 1.0
H21 A:DMS604 3.1 35.3 1.0
H23 A:DMS604 3.3 35.3 1.0
C2 A:DMS604 3.5 29.4 1.0
HA A:ILE568 3.6 17.6 1.0
H22 A:DMS604 3.6 35.3 1.0
C A:ASP565 3.6 18.7 1.0
CB A:THR579 3.6 15.7 1.0
HA A:ASP565 3.6 22.4 1.0
C A:THR579 3.6 24.9 1.0
HG22 A:THR580 3.8 35.1 1.0
C A:THR567 3.8 17.2 1.0
OG1 A:THR579 3.8 18.7 1.0
HD13 A:ILE568 3.9 25.6 1.0
HG23 A:THR580 4.0 35.1 1.0
O A:PHE564 4.1 19.4 1.0
CA A:ASP565 4.2 18.7 1.0
CA A:THR579 4.2 19.1 1.0
H A:GLY569 4.3 19.9 1.0
HA A:THR579 4.4 22.9 1.0
CG2 A:THR580 4.4 29.3 1.0
CA A:ILE568 4.4 14.6 1.0
HA A:THR580 4.4 20.6 1.0
N A:THR567 4.5 16.2 1.0
N A:ILE568 4.5 16.0 1.0
HD12 A:ILE568 4.5 25.6 1.0
H A:THR567 4.6 19.5 0.5
C A:ARG566 4.6 22.8 0.5
HG1 A:THR579 4.6 22.4 1.0
CD1 A:ILE568 4.6 21.3 1.0
H A:THR567 4.7 19.5 0.5
N A:ARG566 4.7 19.9 0.5
N A:ARG566 4.7 20.0 0.5
C A:ARG566 4.7 22.7 0.5
N A:THR580 4.7 18.3 1.0
CG2 A:THR579 4.8 19.9 1.0
CA A:THR567 4.8 16.2 1.0
N A:GLY569 4.8 16.6 1.0
HG21 A:THR579 4.8 23.9 1.0
HA A:ARG566 4.9 21.2 0.5
O A:ARG566 4.9 22.6 0.5
HB3 A:ASP565 4.9 27.6 1.0
HA A:ARG566 5.0 21.3 0.5

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: Sat Jul 10 11:12:51 2021

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