Magnesium in PDB 8pdd: Thioredoxin Glutathione Reductase of Schistosoma Mansoni at 1.25A Resolution.

All present enzymatic activity of Thioredoxin Glutathione Reductase of Schistosoma Mansoni at 1.25A Resolution.:
1.6.4.5;

The structure of Thioredoxin Glutathione Reductase of Schistosoma Mansoni at 1.25A Resolution., PDB code: 8pdd was solved by L.Ribeiro, B.O.Montoya, J.T.Moreira-Filho, S.Bowyer, A.Verma, B.J.Neves, R.J.Owens, C.H.Andrade, F.P.Silva-Jr, N.Furnham, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	61.85 / 1.25
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.9, 102.4, 131.46, 90, 92.39, 90
R / Rfree (%)	14.3 / 16.3

The binding sites of Magnesium atom in the Thioredoxin Glutathione Reductase of Schistosoma Mansoni at 1.25A Resolution. (pdb code 8pdd). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Thioredoxin Glutathione Reductase of Schistosoma Mansoni at 1.25A Resolution., PDB code: 8pdd:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Thioredoxin Glutathione Reductase of Schistosoma Mansoni at 1.25A Resolution.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Thioredoxin Glutathione Reductase of Schistosoma Mansoni at 1.25A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg602 b:28.4 occ:1.00 O A:HOH1271 2.0 44.1 1.0 O A:HOH1257 2.0 46.1 1.0 O A:HOH976 2.1 19.8 1.0 O B:HOH901 2.1 31.1 1.0 O A:HOH869 2.2 25.4 1.0 NE2 A:HIS514 2.4 22.3 1.0 CE1 A:HIS514 3.3 24.1 1.0 CD2 A:HIS514 3.4 21.4 1.0 O A:HOH830 3.9 42.8 1.0 O A:HOH1346 4.0 73.8 1.0 OE2 B:GLU199 4.1 25.6 0.4 O B:HOH1002 4.1 35.1 1.0 O B:HOH908 4.2 40.1 1.0 O A:VAL512 4.3 15.4 1.0 O A:HOH1362 4.3 41.4 1.0 O B:HOH1065 4.4 67.7 1.0 ND1 A:HIS514 4.4 25.0 1.0 CG A:HIS514 4.5 20.7 1.0 ND1 A:HIS180 4.6 20.1 1.0 CA B:GLY200 4.6 14.7 1.0

Magnesium binding site 2 out of 3 in the Thioredoxin Glutathione Reductase of Schistosoma Mansoni at 1.25A Resolution.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Thioredoxin Glutathione Reductase of Schistosoma Mansoni at 1.25A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg603 b:25.3 occ:1.00 O A:HOH1034 2.7 27.9 1.0 OD2 A:ASP488 2.7 22.2 1.0 O A:HOH1212 2.8 44.7 1.0 N A:SER485 2.9 14.2 1.0 OG A:SER485 3.4 15.9 1.0 CG A:ASP488 3.5 21.7 1.0 CA A:LEU484 3.5 14.3 1.0 CB A:ASP488 3.6 19.8 1.0 C A:LEU484 3.7 13.7 1.0 CB A:SER485 3.8 15.2 1.0 CD2 A:LEU484 3.9 18.0 1.0 CA A:SER485 4.0 15.0 1.0 O A:HOH942 4.0 39.3 1.0 O A:GLY483 4.1 15.4 1.0 O A:HOH754 4.2 40.3 1.0 CB A:LEU484 4.2 14.6 1.0 O A:HOH972 4.3 23.2 1.0 OD1 A:ASP488 4.5 24.2 1.0 N A:LEU484 4.6 13.4 1.0 O A:HOH1132 4.6 47.4 1.0 CG A:LEU484 4.7 16.1 1.0 O A:HOH1418 4.8 63.3 1.0 C A:GLY483 4.8 14.1 1.0 O A:SER485 4.8 15.4 1.0 C A:SER485 4.9 15.3 1.0 O A:GLY323 4.9 20.1 1.0 O A:LEU484 4.9 13.9 1.0

Magnesium binding site 3 out of 3 in the Thioredoxin Glutathione Reductase of Schistosoma Mansoni at 1.25A Resolution.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Thioredoxin Glutathione Reductase of Schistosoma Mansoni at 1.25A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg602 b:43.9 occ:1.00 O B:HOH1134 2.1 18.2 1.0 O B:HOH1384 2.1 36.0 1.0 O B:HOH1404 2.1 52.6 1.0 O A:HOH1351 2.1 48.7 1.0 NE2 B:HIS514 2.3 21.3 1.0 O B:HOH965 2.4 34.0 1.0 CE1 B:HIS514 3.2 22.9 1.0 CD2 B:HIS514 3.3 20.0 1.0 O B:HOH1034 3.6 37.2 1.0 O A:HOH956 3.9 20.2 1.0 O A:HOH1171 4.1 48.9 1.0 O B:VAL512 4.3 13.5 1.0 ND1 B:HIS514 4.4 22.8 1.0 CG B:HIS514 4.4 18.8 1.0 ND1 B:HIS180 4.5 19.9 1.0 O A:HOH1010 4.6 41.5 1.0 CA A:GLY200 4.8 12.8 1.0

L.R.De Souza Neto, B.O.Montoya, J.Brandao-Neto, A.Verma, S.Bowyer, J.T.Moreira-Filho, R.F.Dantas, B.J.Neves, C.H.Andrade, F.Von Delft, R.J.Owens, N.Furnham, F.P.Silva-Jr. Fragment Library Screening By X-Ray Crystallography and Binding Site Analysis on Thioredoxin Glutathione Reductase of Schistosoma Mansoni. Sci Rep V. 14 1582 2024.
ISSN: ESSN 2045-2322
PubMed: 38238498
DOI: 10.1038/S41598-024-52018-2