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Chlorine in PDB 4cbq: Crystal Structure of the Thioredoxin Reductase From Entamoeba Histolytica with Auranofin Au(I) Bound to CYS286

Enzymatic activity of Crystal Structure of the Thioredoxin Reductase From Entamoeba Histolytica with Auranofin Au(I) Bound to CYS286

All present enzymatic activity of Crystal Structure of the Thioredoxin Reductase From Entamoeba Histolytica with Auranofin Au(I) Bound to CYS286:
1.8.1.9;

Protein crystallography data

The structure of Crystal Structure of the Thioredoxin Reductase From Entamoeba Histolytica with Auranofin Au(I) Bound to CYS286, PDB code: 4cbq 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) 68.75 / 1.94
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 65.622, 91.625, 103.682, 90.00, 90.00, 90.00
R / Rfree (%) 16.808 / 21.85

Other elements in 4cbq:

The structure of Crystal Structure of the Thioredoxin Reductase From Entamoeba Histolytica with Auranofin Au(I) Bound to CYS286 also contains other interesting chemical elements:

Gold (Au) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Thioredoxin Reductase From Entamoeba Histolytica with Auranofin Au(I) Bound to CYS286 (pdb code 4cbq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the Thioredoxin Reductase From Entamoeba Histolytica with Auranofin Au(I) Bound to CYS286, PDB code: 4cbq:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4cbq

Go back to Chlorine Binding Sites List in 4cbq
Chlorine binding site 1 out of 2 in the Crystal Structure of the Thioredoxin Reductase From Entamoeba Histolytica with Auranofin Au(I) Bound to CYS286


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Thioredoxin Reductase From Entamoeba Histolytica with Auranofin Au(I) Bound to CYS286 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1319

b:68.6
occ:1.00
 O B:HOH2176 3.4 36.0 1.0
O B:HOH2184 3.7 45.3 1.0
AU B:AU1318 3.8 47.3 0.5
CG1 B:VAL295 3.9 24.0 1.0
CB B:ASP287 3.9 30.2 1.0
CG B:ASP287 3.9 27.4 1.0
O B:HOH2179 4.0 32.1 1.0
OD1 B:ASP287 4.2 25.6 1.0
OD2 B:ASP287 4.3 24.4 1.0
SD A:MET302 4.5 30.0 0.5
CD2 B:TYR290 4.6 30.4 1.0
CB B:SER299 4.7 24.4 0.5
CB B:SER299 4.8 23.2 0.5
CA B:ASP287 4.8 27.5 1.0
SD A:MET302 4.9 21.2 0.5
OG B:SER299 5.0 24.3 0.5

Chlorine binding site 2 out of 2 in 4cbq

Go back to Chlorine Binding Sites List in 4cbq
Chlorine binding site 2 out of 2 in the Crystal Structure of the Thioredoxin Reductase From Entamoeba Histolytica with Auranofin Au(I) Bound to CYS286


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Thioredoxin Reductase From Entamoeba Histolytica with Auranofin Au(I) Bound to CYS286 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1320

b:69.0
occ:1.00
 N B:SER299 3.8 24.5 0.5
N B:SER299 3.8 24.0 0.5
O B:VAL295 3.9 24.5 1.0
C B:GLY298 3.9 23.9 1.0
CA A:GLY298 4.0 23.6 1.0
C A:GLY298 4.0 23.2 1.0
SD A:MET302 4.0 21.2 0.5
N A:SER299 4.0 22.3 0.5
O A:VAL295 4.0 24.7 1.0
SD B:MET302 4.1 19.5 0.5
N A:SER299 4.1 23.2 0.5
CA B:GLY298 4.1 24.1 1.0
CE A:MET302 4.2 30.0 0.5
CE B:MET302 4.3 31.4 0.5
OG A:SER299 4.3 24.1 0.5
O B:GLY298 4.5 23.3 1.0
CA B:SER299 4.5 23.6 0.5
CG1 B:VAL295 4.5 24.0 1.0
O A:GLY298 4.5 20.0 1.0
CA B:SER299 4.6 22.6 0.5
CA B:VAL295 4.7 22.1 1.0
SD B:MET302 4.7 30.1 0.5
C B:VAL295 4.7 21.6 1.0
CG1 A:VAL295 4.7 25.1 1.0
CA A:SER299 4.8 22.3 0.5
CA A:SER299 4.8 23.7 0.5
SD A:MET302 4.8 30.0 0.5
CA A:VAL295 4.8 22.9 1.0
CB B:SER299 4.9 24.4 0.5
N B:GLY298 4.9 22.2 1.0
C A:VAL295 4.9 22.2 1.0
N A:GLY298 4.9 20.2 1.0
CB B:SER299 4.9 23.2 0.5

Reference:

D.Parsonage, P.M.Kells, K.Hirata, A.Debnath, L.B.Poole, J.H.Mckerrow, S.L.Reed, L.M.Podust. Crystal Structure of the Thioredoxin Reductase From Entamoeba Histolytica To Be Published.
Page generated: Sun Jul 21 11:00:35 2024

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