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Gold in PDB 3h4k: Crystal Structure of the Wild Type Thioredoxin Glutatione Reductase From Schistosoma Mansoni in Complex with Auranofin

Enzymatic activity of Crystal Structure of the Wild Type Thioredoxin Glutatione Reductase From Schistosoma Mansoni in Complex with Auranofin

All present enzymatic activity of Crystal Structure of the Wild Type Thioredoxin Glutatione Reductase From Schistosoma Mansoni in Complex with Auranofin:
1.6.4.5;

Protein crystallography data

The structure of Crystal Structure of the Wild Type Thioredoxin Glutatione Reductase From Schistosoma Mansoni in Complex with Auranofin, PDB code: 3h4k was solved by F.Angelucci, D.Dimastrogiovanni, A.E.Miele, G.Boumis, M.Brunori, A.Bellelli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.00 / 2.55
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 147.515, 102.166, 60.572, 90.00, 114.16, 90.00
R / Rfree (%) 23 / 25.6

Other elements in 3h4k:

The structure of Crystal Structure of the Wild Type Thioredoxin Glutatione Reductase From Schistosoma Mansoni in Complex with Auranofin also contains other interesting chemical elements:

Potassium (K) 1 atom

Gold Binding Sites:

The binding sites of Gold atom in the Crystal Structure of the Wild Type Thioredoxin Glutatione Reductase From Schistosoma Mansoni in Complex with Auranofin (pdb code 3h4k). This binding sites where shown within 5.0 Angstroms radius around Gold atom.
In total 3 binding sites of Gold where determined in the Crystal Structure of the Wild Type Thioredoxin Glutatione Reductase From Schistosoma Mansoni in Complex with Auranofin, PDB code: 3h4k:
Jump to Gold binding site number: 1; 2; 3;

Gold binding site 1 out of 3 in 3h4k

Go back to Gold Binding Sites List in 3h4k
Gold binding site 1 out of 3 in the Crystal Structure of the Wild Type Thioredoxin Glutatione Reductase From Schistosoma Mansoni in Complex with Auranofin


Mono view


Stereo pair view

A full contact list of Gold with other atoms in the Au binding site number 1 of Crystal Structure of the Wild Type Thioredoxin Glutatione Reductase From Schistosoma Mansoni in Complex with Auranofin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Au600

b:36.6
occ:0.40
SG A:CYS574 2.6 24.9 1.0
CE2 A:PHE505 2.7 34.5 1.0
CD2 A:PHE505 3.0 34.4 1.0
CG A:PRO507 3.2 33.7 1.0
O A:HOH627 3.3 27.8 1.0
CD A:PRO507 3.4 34.0 1.0
SG A:CYS520 3.4 38.1 1.0
CB A:CYS574 3.5 24.1 1.0
N A:PRO507 3.6 34.0 1.0
CB A:CYS520 3.7 38.1 1.0
CD A:PRO542 3.7 25.7 1.0
CZ A:PHE505 3.8 34.4 1.0
CB A:PRO507 3.9 34.0 1.0
CA A:PRO507 3.9 34.0 1.0
C A:LYS506 4.2 34.0 1.0
CG A:PHE505 4.2 34.2 1.0
CA A:CYS574 4.5 24.1 1.0
CG A:PRO542 4.6 25.7 1.0
CA A:LYS506 4.7 34.1 1.0
N A:LYS506 4.8 34.1 1.0
O A:LYS506 4.8 34.0 1.0
CA A:GLY541 4.8 25.9 1.0
CE1 A:PHE505 4.9 34.5 1.0
C A:PHE505 4.9 34.0 1.0
N A:PRO542 4.9 25.6 1.0
O A:PHE505 5.0 33.9 1.0

Gold binding site 2 out of 3 in 3h4k

Go back to Gold Binding Sites List in 3h4k
Gold binding site 2 out of 3 in the Crystal Structure of the Wild Type Thioredoxin Glutatione Reductase From Schistosoma Mansoni in Complex with Auranofin


Mono view


Stereo pair view

A full contact list of Gold with other atoms in the Au binding site number 2 of Crystal Structure of the Wild Type Thioredoxin Glutatione Reductase From Schistosoma Mansoni in Complex with Auranofin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Au601

b:31.5
occ:0.50
SG A:CYS159 2.3 27.5 1.0
SG A:CYS154 2.3 27.4 0.5
CB A:CYS154 2.4 26.0 0.5
CB A:CYS154 2.4 26.1 0.5
CB A:CYS159 2.9 26.1 1.0
OG1 A:THR442 2.9 27.3 1.0
CA A:CYS154 3.0 26.1 0.5
CA A:CYS154 3.0 26.0 0.5
C A:CYS154 3.4 25.9 1.0
O A:CYS154 3.5 25.9 1.0
SG A:CYS154 3.8 26.8 0.5
N A:CYS159 3.8 25.9 1.0
CA A:CYS159 3.9 26.0 1.0
CB A:THR442 3.9 27.0 1.0
CG2 A:THR442 4.1 26.9 1.0
N A:VAL155 4.2 25.7 1.0
N A:ILE160 4.3 25.5 1.0
N A:CYS154 4.3 26.1 1.0
O2' A:FAD599 4.4 25.6 1.0
CG1 A:ILE160 4.5 24.7 1.0
C A:CYS159 4.5 25.8 1.0
OG A:SER117 4.8 27.4 1.0
CD1 A:ILE160 4.9 23.9 1.0
C A:GLY158 5.0 25.8 1.0

Gold binding site 3 out of 3 in 3h4k

Go back to Gold Binding Sites List in 3h4k
Gold binding site 3 out of 3 in the Crystal Structure of the Wild Type Thioredoxin Glutatione Reductase From Schistosoma Mansoni in Complex with Auranofin


Mono view


Stereo pair view

A full contact list of Gold with other atoms in the Au binding site number 3 of Crystal Structure of the Wild Type Thioredoxin Glutatione Reductase From Schistosoma Mansoni in Complex with Auranofin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Au602

b:34.8
occ:0.40
OG A:SER295 3.2 27.1 1.0
N A:GLY392 3.5 34.2 1.0
CA A:GLY392 3.7 34.6 1.0
O A:ALA390 3.8 33.7 1.0
C A:GLY392 3.8 34.9 1.0
O A:GLY392 3.8 34.8 1.0
C A:ALA390 3.9 33.7 1.0
CB A:VAL297 3.9 27.0 1.0
CB A:SER295 3.9 27.3 1.0
CG2 A:VAL297 4.0 27.0 1.0
CA A:ALA390 4.2 33.6 1.0
CB A:ALA390 4.2 33.6 1.0
CG A:ARG393 4.3 35.1 1.0
O A:HOH648 4.4 26.9 1.0
N A:VAL391 4.4 33.8 1.0
CG1 A:VAL297 4.4 27.0 1.0
N A:ARG393 4.5 35.4 1.0
CD A:ARG393 4.6 34.3 1.0
C A:VAL391 4.6 34.0 1.0

Reference:

F.Angelucci, A.A.Sayed, D.L.Williams, G.Boumis, M.Brunori, D.Dimastrogiovanni, A.E.Miele, F.Pauly, A.Bellelli. Inhibition of Schistosoma Mansoni Thioredoxin-Glutathione Reductase By Auranofin: Structural and Kinetic Aspects. J.Biol.Chem. V. 284 28977 2009.
ISSN: ISSN 0021-9258
PubMed: 19710012
DOI: 10.1074/JBC.M109.020701
Page generated: Sat Dec 12 01:53:31 2020

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