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Calcium in PDB 6rtj: Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 1-[(Dimethylamino)Methyl]-2-Naphthol at 1 Hour of Soaking

Enzymatic activity of Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 1-[(Dimethylamino)Methyl]-2-Naphthol at 1 Hour of Soaking

All present enzymatic activity of Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 1-[(Dimethylamino)Methyl]-2-Naphthol at 1 Hour of Soaking:
1.8.1.9;

Protein crystallography data

The structure of Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 1-[(Dimethylamino)Methyl]-2-Naphthol at 1 Hour of Soaking, PDB code: 6rtj was solved by F.Angelucci, I.Silvestri, F.Fata, D.L.Williams, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.79 / 2.00
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 142.665, 102.187, 58.521, 90.00, 112.89, 90.00
R / Rfree (%) 18.4 / 22.4

Calcium Binding Sites:

The binding sites of Calcium atom in the Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 1-[(Dimethylamino)Methyl]-2-Naphthol at 1 Hour of Soaking (pdb code 6rtj). 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 1-[(Dimethylamino)Methyl]-2-Naphthol at 1 Hour of Soaking, PDB code: 6rtj:

Calcium binding site 1 out of 1 in 6rtj

Go back to Calcium Binding Sites List in 6rtj
Calcium binding site 1 out of 1 in the Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with 1-[(Dimethylamino)Methyl]-2-Naphthol at 1 Hour of Soaking


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 1-[(Dimethylamino)Methyl]-2-Naphthol at 1 Hour of Soaking within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca605

b:27.4
occ:1.00
 O A:THR579 2.7 21.4 1.0
O A:THR567 2.7 25.3 1.0
O A:ASP565 2.7 26.4 1.0
O A:HOH907 2.8 25.1 1.0
HB A:THR579 2.8 31.2 1.0
HA A:ASP565 3.6 27.5 1.0
HA A:ILE568 3.6 28.5 1.0
CB A:THR579 3.6 26.0 1.0
C A:THR579 3.7 28.9 1.0
C A:ASP565 3.7 22.8 1.0
OG1 A:THR579 3.7 25.0 1.0
HG22 A:THR580 3.7 42.5 1.0
HD13 A:ILE568 3.8 35.3 1.0
C A:THR567 3.8 18.6 1.0
HG23 A:THR580 3.9 42.5 1.0
CA A:ASP565 4.2 22.9 1.0
O A:PHE564 4.2 26.6 1.0
CA A:THR579 4.2 26.7 1.0
H A:GLY569 4.2 25.4 1.0
CG2 A:THR580 4.3 35.4 1.0
HA A:THR579 4.3 32.0 1.0
HA A:THR580 4.4 33.6 1.0
CA A:ILE568 4.4 23.8 1.0
N A:THR567 4.5 24.8 1.0
HG1 A:THR579 4.5 30.0 1.0
H A:THR567 4.5 29.7 1.0
N A:ILE568 4.6 21.2 1.0
C A:ARG566 4.7 28.4 1.0
N A:THR580 4.7 24.4 1.0
CD1 A:ILE568 4.7 29.4 1.0
N A:ARG566 4.8 26.4 1.0
CA A:THR567 4.8 21.2 1.0
N A:GLY569 4.8 21.2 1.0
CG2 A:THR579 4.9 30.6 1.0
HB3 A:ASP565 4.9 32.3 1.0
HG21 A:THR580 4.9 42.5 1.0
HD12 A:ILE568 4.9 35.3 1.0
HG21 A:THR579 4.9 36.7 1.0
CA A:THR580 5.0 28.0 1.0

Reference:

I.Silvestri, H.Lyu, F.Fata, P.R.Banta, B.Mattei, R.Ippoliti, A.Bellelli, G.Pitari, M.Ardini, V.Petukhova, G.R.J.Thatcher, P.A.Petukhov, D.L.Williams, F.Angelucci. Ectopic Suicide Inhibition of Thioredoxin Glutathione Reductase Free Radic Biol Med 2019.
DOI: 10.1016/J.FREERADBIOMED.2019.12.019
Page generated: Tue Jul 16 14:25:56 2024

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