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Gold in PDB 4ccr: Crystal Structure of the Thioredoxin Reductase Apoenzyme From Entamoeba Histolytica in the Absence of the Nadp Cofactor

Enzymatic activity of Crystal Structure of the Thioredoxin Reductase Apoenzyme From Entamoeba Histolytica in the Absence of the Nadp Cofactor

All present enzymatic activity of Crystal Structure of the Thioredoxin Reductase Apoenzyme From Entamoeba Histolytica in the Absence of the Nadp Cofactor:
1.8.1.9;

Protein crystallography data

The structure of Crystal Structure of the Thioredoxin Reductase Apoenzyme From Entamoeba Histolytica in the Absence of the Nadp Cofactor, PDB code: 4ccr was solved by D.Parsonage, P.M.Kells, K.Hirata, A.Debnath, L.B.Poole, J.H.Mckerrow, S.L.Reed, L.M.Podust, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 91.03 / 2.28
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 83.777, 91.029, 90.152, 90.00, 105.80, 90.00
R / Rfree (%) 20.282 / 26.526

Gold Binding Sites:

The binding sites of Gold atom in the Crystal Structure of the Thioredoxin Reductase Apoenzyme From Entamoeba Histolytica in the Absence of the Nadp Cofactor (pdb code 4ccr). This binding sites where shown within 5.0 Angstroms radius around Gold atom.
In total 4 binding sites of Gold where determined in the Crystal Structure of the Thioredoxin Reductase Apoenzyme From Entamoeba Histolytica in the Absence of the Nadp Cofactor, PDB code: 4ccr:
Jump to Gold binding site number: 1; 2; 3; 4;

Gold binding site 1 out of 4 in 4ccr

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Gold binding site 1 out of 4 in the Crystal Structure of the Thioredoxin Reductase Apoenzyme From Entamoeba Histolytica in the Absence of the Nadp Cofactor


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 Thioredoxin Reductase Apoenzyme From Entamoeba Histolytica in the Absence of the Nadp Cofactor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Au1315

b:97.2
occ:0.50
 O A:HOH2083 2.3 39.6 1.0
SG A:CYS286 2.9 42.6 1.0
O A:CYS286 3.1 42.7 1.0
C A:CYS286 3.6 36.1 1.0
CB A:CYS286 3.8 36.9 1.0
O A:GLY283 4.1 25.1 1.0
N A:ASP287 4.2 35.5 1.0
CA A:CYS286 4.2 33.6 1.0
OG A:SER299 4.3 33.1 1.0
CB A:ASP287 4.3 33.8 1.0
OG1 A:THR269 4.4 41.6 1.0
CA A:ASP287 4.5 35.0 1.0
N A:GLY283 4.6 25.9 1.0
CA A:CYS282 4.7 27.0 1.0
N A:CYS286 4.8 29.6 1.0
CG2 A:THR269 5.0 42.0 1.0
C A:CYS282 5.0 26.4 1.0
O A:GLY271 5.0 41.0 1.0

Gold binding site 2 out of 4 in 4ccr

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Gold binding site 2 out of 4 in the Crystal Structure of the Thioredoxin Reductase Apoenzyme From Entamoeba Histolytica in the Absence of the Nadp Cofactor


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 Thioredoxin Reductase Apoenzyme From Entamoeba Histolytica in the Absence of the Nadp Cofactor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Au1315

b:80.3
occ:0.50
 O B:HOH2075 2.2 38.0 1.0
O B:HOH2080 2.8 47.2 1.0
O B:HOH2067 2.8 44.6 1.0
SG B:CYS286 2.8 45.5 1.0
O B:CYS286 3.0 33.1 1.0
C B:CYS286 3.6 31.7 1.0
CB B:CYS286 3.7 38.5 1.0
O B:GLY283 4.0 35.1 1.0
CB B:ASP287 4.0 35.5 1.0
OG B:SER299 4.1 31.0 1.0
CA B:CYS286 4.2 33.5 1.0
N B:ASP287 4.3 35.7 1.0
CA B:ASP287 4.5 33.9 1.0
OG1 B:THR269 4.5 31.6 1.0
N B:GLY283 4.6 29.4 1.0
N B:CYS286 4.8 30.9 1.0
CA B:CYS282 4.8 26.4 1.0
C B:CYS282 4.9 25.7 1.0

Gold binding site 3 out of 4 in 4ccr

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Gold binding site 3 out of 4 in the Crystal Structure of the Thioredoxin Reductase Apoenzyme From Entamoeba Histolytica in the Absence of the Nadp Cofactor


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 Thioredoxin Reductase Apoenzyme From Entamoeba Histolytica in the Absence of the Nadp Cofactor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Au1315

b:71.5
occ:0.50
 CB C:CYS286 2.8 50.1 1.0
O C:HOH2037 2.9 40.5 1.0
SG C:CYS286 3.8 67.1 1.0
C C:CYS286 3.9 46.5 1.0
CA C:CYS286 4.0 45.9 1.0
N C:ASP287 4.2 47.4 1.0
O C:GLY283 4.2 32.0 1.0
O C:CYS286 4.2 41.9 1.0
CB C:ASP287 4.4 44.3 1.0
CA C:ASP287 4.6 42.3 1.0
O C:HOH2040 4.6 42.9 1.0
N C:GLY283 4.7 34.9 1.0
OG1 C:THR269 4.8 40.1 1.0
N C:CYS286 4.9 42.7 1.0
OG C:SER299 4.9 33.3 1.0
CB C:SER299 4.9 33.7 1.0

Gold binding site 4 out of 4 in 4ccr

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Gold binding site 4 out of 4 in the Crystal Structure of the Thioredoxin Reductase Apoenzyme From Entamoeba Histolytica in the Absence of the Nadp Cofactor


Mono view


Stereo pair view

A full contact list of Gold with other atoms in the Au binding site number 4 of Crystal Structure of the Thioredoxin Reductase Apoenzyme From Entamoeba Histolytica in the Absence of the Nadp Cofactor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Au1315

b:0.4
occ:0.50
 O D:HOH2019 2.7 55.5 1.0
SG D:CYS286 3.1 54.5 1.0
CB D:CYS286 3.3 46.5 1.0
C D:CYS286 3.7 46.3 1.0
O D:CYS286 3.9 46.9 1.0
N D:ASP287 4.0 49.3 1.0
CA D:CYS286 4.0 46.9 1.0
O D:GLY283 4.3 37.6 1.0
CB D:ASP287 4.3 45.4 1.0
CA D:ASP287 4.3 46.9 1.0
OG D:SER299 4.4 40.0 1.0
OG1 D:THR269 4.4 47.2 1.0
N D:CYS286 4.7 43.5 1.0
N D:GLY283 5.0 35.1 1.0

Reference:

D.Parsonage, P.M.Kells, K.Hirata, A.Debnath, L.B.Poole, J.H.Mckerrow, S.L.Reed, L.M.Podust. X-Ray Structure of Thioredoxin Reductase From Entamoeba Histolytica Challenges Prevaling Hypothesis of the Mechanism of Auranofin Action To Be Published.
Page generated: Wed Jul 10 14:23:45 2024

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