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Chlorine in PDB 2pd3: Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan

Enzymatic activity of Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan

All present enzymatic activity of Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan:
1.3.1.9;

Protein crystallography data

The structure of Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan, PDB code: 2pd3 was solved by H.H.Lee, J.H.Moon, S.W.Suh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.82 / 2.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 73.353, 94.911, 75.376, 90.00, 106.21, 90.00
R / Rfree (%) 23.3 / 25.9

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan (pdb code 2pd3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan, PDB code: 2pd3:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in 2pd3

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Chlorine binding site 1 out of 12 in the Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan


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 Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2414

b:42.9
occ:1.00
 CL14 A:TCL2414 0.0 42.9 1.0
C2 A:TCL2414 1.8 44.6 1.0
C1 A:TCL2414 2.7 44.9 1.0
C3 A:TCL2414 2.8 45.6 1.0
CZ A:TYR145 3.4 25.8 1.0
CE1 A:TYR145 3.4 24.8 1.0
CE2 A:TYR145 3.7 25.7 1.0
CD1 A:TYR145 3.7 24.4 1.0
CE2 A:PHE202 3.7 61.6 1.0
O7N A:NAD1780 3.8 36.8 1.0
C4N A:NAD1780 3.8 36.1 1.0
OH A:TYR145 3.9 26.4 1.0
CD2 A:TYR145 3.9 24.8 1.0
CG A:TYR145 4.0 24.4 1.0
C6 A:TCL2414 4.0 45.7 1.0
C4 A:TCL2414 4.1 46.1 1.0
CZ A:PHE202 4.1 61.4 1.0
CA A:PRO190 4.2 32.4 1.0
C7N A:NAD1780 4.3 36.9 1.0
C3N A:NAD1780 4.3 36.5 1.0
CB A:PRO190 4.4 31.9 1.0
C5N A:NAD1780 4.5 37.1 1.0
C5 A:TCL2414 4.6 46.0 1.0
N A:PRO190 4.8 30.8 1.0
CD2 A:PHE202 4.9 61.8 1.0
CE1 A:TYR155 4.9 28.6 1.0
CB A:TYR145 4.9 23.3 1.0

Chlorine binding site 2 out of 12 in 2pd3

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Chlorine binding site 2 out of 12 in the Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan


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 Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2414

b:45.1
occ:1.00
 CL15 A:TCL2414 0.0 45.1 1.0
C11 A:TCL2414 1.8 45.9 1.0
C10 A:TCL2414 2.8 45.8 1.0
C12 A:TCL2414 2.8 45.7 1.0
N A:ALA95 2.9 41.3 1.0
O A:ALA95 3.0 42.3 1.0
C A:PHE94 3.6 40.8 1.0
CA A:PHE94 3.6 40.3 1.0
CA A:ALA95 3.7 41.8 1.0
C A:ALA95 3.7 42.2 1.0
CB A:ALA95 3.9 41.5 1.0
CD1 A:PHE94 3.9 40.6 1.0
C9 A:TCL2414 4.0 45.8 1.0
C13 A:TCL2414 4.1 45.8 1.0
CE A:MET158 4.3 30.6 1.0
CE1 A:PHE94 4.4 40.4 1.0
CG A:PHE94 4.4 40.5 1.0
O A:ALA93 4.4 39.4 1.0
N A:PHE94 4.5 39.7 1.0
CB A:PHE94 4.6 40.2 1.0
C8 A:TCL2414 4.6 45.9 1.0
O A:PHE94 4.7 40.8 1.0
C A:ALA93 4.8 39.4 1.0

Chlorine binding site 3 out of 12 in 2pd3

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Chlorine binding site 3 out of 12 in the Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2414

b:44.0
occ:1.00
 CL16 A:TCL2414 0.0 44.0 1.0
C9 A:TCL2414 1.8 45.8 1.0
C10 A:TCL2414 2.8 45.8 1.0
C8 A:TCL2414 2.8 45.9 1.0
O7 A:TCL2414 3.0 46.0 1.0
O A:ALA93 3.2 39.4 1.0
CB A:ALA195 3.5 52.7 1.0
C5D A:NAD1780 3.6 39.4 1.0
C5B A:NAD1780 3.7 43.3 1.0
O3 A:NAD1780 3.7 44.0 1.0
CB A:ALA93 3.8 38.6 1.0
C3D A:NAD1780 3.8 37.6 1.0
C2D A:NAD1780 3.9 37.3 1.0
C11 A:TCL2414 4.1 45.9 1.0
C A:ALA93 4.1 39.4 1.0
C13 A:TCL2414 4.1 45.8 1.0
N A:ALA93 4.3 38.1 1.0
CA A:ALA93 4.3 39.0 1.0
O2N A:NAD1780 4.3 43.0 1.0
C4D A:NAD1780 4.4 38.1 1.0
C5 A:TCL2414 4.4 46.0 1.0
O5B A:NAD1780 4.4 44.5 1.0
PN A:NAD1780 4.5 42.8 1.0
O2D A:NAD1780 4.5 38.1 1.0
O5D A:NAD1780 4.5 42.7 1.0
C12 A:TCL2414 4.6 45.7 1.0
PA A:NAD1780 4.6 45.0 1.0
O4B A:NAD1780 4.8 42.5 1.0
O2A A:NAD1780 4.8 44.6 1.0
C4B A:NAD1780 4.8 42.6 1.0
O3D A:NAD1780 4.9 37.9 1.0

Chlorine binding site 4 out of 12 in 2pd3

Go back to Chlorine Binding Sites List in 2pd3
Chlorine binding site 4 out of 12 in the Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl3414

b:30.7
occ:1.00
 CL14 B:TCL3414 0.0 30.7 1.0
C2 B:TCL3414 1.8 33.9 1.0
C1 B:TCL3414 2.7 34.4 1.0
C3 B:TCL3414 2.8 34.1 1.0
CE1 B:TYR145 3.3 21.8 1.0
CZ B:TYR145 3.3 22.6 1.0
CD1 B:TYR145 3.7 21.1 1.0
CE2 B:TYR145 3.7 22.5 1.0
OH B:TYR145 3.7 23.7 1.0
O7N B:NAD2780 3.7 32.2 1.0
CE2 B:PHE202 3.8 45.1 1.0
C4N B:NAD2780 3.9 31.2 1.0
C6 B:TCL3414 4.0 34.8 1.0
CG B:TYR145 4.0 21.6 1.0
CD2 B:TYR145 4.0 22.5 1.0
C4 B:TCL3414 4.1 34.9 1.0
CA B:PRO190 4.2 21.2 1.0
CZ B:PHE202 4.3 45.5 1.0
C3N B:NAD2780 4.3 31.6 1.0
C7N B:NAD2780 4.3 32.2 1.0
CB B:PRO190 4.4 21.0 1.0
C5 B:TCL3414 4.6 35.3 1.0
C5N B:NAD2780 4.6 30.9 1.0
N B:PRO190 4.6 21.2 1.0
CE1 B:TYR155 4.8 20.5 1.0
CD2 B:PHE202 4.9 45.9 1.0

Chlorine binding site 5 out of 12 in 2pd3

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Chlorine binding site 5 out of 12 in the Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl3414

b:32.4
occ:1.00
 CL15 B:TCL3414 0.0 32.4 1.0
C11 B:TCL3414 1.8 34.0 1.0
C10 B:TCL3414 2.7 33.9 1.0
C12 B:TCL3414 2.7 35.0 1.0
O B:ALA95 3.2 34.8 1.0
N B:ALA95 3.4 31.9 1.0
CD2 B:LEU100 3.9 38.1 1.0
CA B:PHE94 3.9 30.4 1.0
C B:PHE94 4.0 30.8 1.0
C9 B:TCL3414 4.0 33.9 1.0
C13 B:TCL3414 4.0 34.8 1.0
C B:ALA95 4.1 34.2 1.0
CA B:ALA95 4.1 33.1 1.0
CD1 B:PHE94 4.1 29.4 1.0
CB B:ALA95 4.3 32.0 1.0
CE B:MET158 4.4 23.7 1.0
C8 B:TCL3414 4.5 34.8 1.0
CE1 B:PHE94 4.7 29.6 1.0
CG B:PHE94 4.7 29.6 1.0
N B:PHE94 4.8 30.2 1.0
CB B:PHE94 4.9 30.4 1.0
O B:ALA93 4.9 28.5 1.0

Chlorine binding site 6 out of 12 in 2pd3

Go back to Chlorine Binding Sites List in 2pd3
Chlorine binding site 6 out of 12 in the Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl3414

b:32.1
occ:1.00
 CL16 B:TCL3414 0.0 32.1 1.0
C9 B:TCL3414 1.8 33.9 1.0
C10 B:TCL3414 2.8 33.9 1.0
C8 B:TCL3414 2.8 34.8 1.0
O7 B:TCL3414 3.1 35.1 1.0
CB B:ALA195 3.2 38.2 1.0
O B:ALA93 3.3 28.5 1.0
C5D B:NAD2780 3.5 32.9 1.0
O3 B:NAD2780 3.7 35.1 1.0
C5B B:NAD2780 3.8 35.9 1.0
C3D B:NAD2780 3.9 31.9 1.0
CB B:ALA93 3.9 29.6 1.0
C2D B:NAD2780 4.0 31.2 1.0
C B:ALA93 4.0 29.3 1.0
C11 B:TCL3414 4.0 34.0 1.0
C13 B:TCL3414 4.1 34.8 1.0
N B:ALA93 4.3 29.9 1.0
CA B:ALA93 4.3 29.6 1.0
C5 B:TCL3414 4.4 35.3 1.0
C4D B:NAD2780 4.4 32.4 1.0
O2N B:NAD2780 4.4 35.4 1.0
O5D B:NAD2780 4.5 33.7 1.0
O5B B:NAD2780 4.5 35.3 1.0
PN B:NAD2780 4.5 34.5 1.0
O2D B:NAD2780 4.6 31.0 1.0
PA B:NAD2780 4.6 35.0 1.0
C12 B:TCL3414 4.6 35.0 1.0
O1A B:NAD2780 4.6 33.5 1.0
CA B:ALA195 4.8 38.7 1.0

Chlorine binding site 7 out of 12 in 2pd3

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Chlorine binding site 7 out of 12 in the Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl4414

b:38.4
occ:1.00
 CL14 C:TCL4414 0.0 38.4 1.0
C2 C:TCL4414 1.8 40.2 1.0
C1 C:TCL4414 2.7 41.2 1.0
C3 C:TCL4414 2.8 40.6 1.0
CZ C:TYR145 3.4 20.7 1.0
CE1 C:TYR145 3.5 21.1 1.0
CE2 C:TYR145 3.7 20.9 1.0
O7N C:NAD3780 3.8 35.7 1.0
CE2 C:PHE202 3.8 44.1 1.0
CD1 C:TYR145 3.8 21.0 1.0
C4N C:NAD3780 3.9 34.5 1.0
OH C:TYR145 3.9 21.2 1.0
C6 C:TCL4414 4.0 41.8 1.0
CD2 C:TYR145 4.0 20.8 1.0
CG C:TYR145 4.1 20.4 1.0
C4 C:TCL4414 4.1 41.2 1.0
CA C:PRO190 4.1 25.4 1.0
CB C:PRO190 4.2 25.1 1.0
C3N C:NAD3780 4.3 35.0 1.0
CZ C:PHE202 4.4 44.3 1.0
C7N C:NAD3780 4.4 35.3 1.0
C5 C:TCL4414 4.6 41.7 1.0
C5N C:NAD3780 4.6 34.4 1.0
N C:PRO190 4.7 24.6 1.0
CD2 C:PHE202 4.8 45.3 1.0

Chlorine binding site 8 out of 12 in 2pd3

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Chlorine binding site 8 out of 12 in the Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl4414

b:38.9
occ:1.00
 CL15 C:TCL4414 0.0 38.9 1.0
C11 C:TCL4414 1.8 40.6 1.0
C10 C:TCL4414 2.8 40.6 1.0
C12 C:TCL4414 2.8 40.8 1.0
O C:ALA95 3.2 32.4 1.0
N C:ALA95 3.2 31.3 1.0
CA C:PHE94 3.7 30.6 1.0
CD2 C:LEU100 3.8 37.1 1.0
C C:PHE94 3.8 31.1 1.0
C C:ALA95 4.0 32.3 1.0
CD1 C:PHE94 4.0 29.4 1.0
C9 C:TCL4414 4.0 40.4 1.0
C13 C:TCL4414 4.1 41.1 1.0
CA C:ALA95 4.1 31.8 1.0
CB C:ALA95 4.4 31.7 1.0
CG C:PHE94 4.5 29.5 1.0
CE1 C:PHE94 4.5 29.7 1.0
CE C:MET158 4.5 27.6 1.0
N C:PHE94 4.6 30.7 1.0
C8 C:TCL4414 4.6 41.1 1.0
O C:ALA93 4.6 30.2 1.0
CB C:PHE94 4.6 30.2 1.0
O C:HOH4424 4.8 41.8 1.0
O C:PHE94 4.9 31.1 1.0
CD1 C:LEU100 4.9 37.0 1.0
C C:ALA93 4.9 30.7 1.0
CG C:LEU100 4.9 38.2 1.0

Chlorine binding site 9 out of 12 in 2pd3

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Chlorine binding site 9 out of 12 in the Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl4414

b:39.1
occ:1.00
 CL16 C:TCL4414 0.0 39.1 1.0
C9 C:TCL4414 1.8 40.4 1.0
C10 C:TCL4414 2.8 40.6 1.0
C8 C:TCL4414 2.8 41.1 1.0
O7 C:TCL4414 3.1 41.2 1.0
CB C:ALA195 3.1 42.5 1.0
O3 C:NAD3780 3.4 36.7 1.0
O C:ALA93 3.4 30.2 1.0
C5B C:NAD3780 3.7 38.6 1.0
C5D C:NAD3780 3.7 34.6 1.0
O C:HOH4424 3.8 41.8 1.0
CB C:ALA93 3.8 31.1 1.0
C3D C:NAD3780 3.8 34.4 1.0
C2D C:NAD3780 4.0 33.9 1.0
C11 C:TCL4414 4.0 40.6 1.0
C13 C:TCL4414 4.1 41.1 1.0
C C:ALA93 4.1 30.7 1.0
CA C:ALA93 4.3 31.0 1.0
N C:ALA93 4.3 30.9 1.0
O1A C:NAD3780 4.3 36.5 1.0
PA C:NAD3780 4.4 38.0 1.0
C5 C:TCL4414 4.4 41.7 1.0
PN C:NAD3780 4.4 35.4 1.0
O5B C:NAD3780 4.4 38.3 1.0
C4D C:NAD3780 4.4 34.6 1.0
O2N C:NAD3780 4.4 35.6 1.0
O5D C:NAD3780 4.4 35.3 1.0
C12 C:TCL4414 4.6 40.8 1.0
CA C:ALA195 4.6 42.9 1.0
O2D C:NAD3780 4.7 33.0 1.0
C4B C:NAD3780 4.9 39.2 1.0
C4 C:TCL4414 5.0 41.2 1.0
O3D C:NAD3780 5.0 35.6 1.0

Chlorine binding site 10 out of 12 in 2pd3

Go back to Chlorine Binding Sites List in 2pd3
Chlorine binding site 10 out of 12 in the Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl5414

b:29.3
occ:1.00
 CL14 D:TCL5414 0.0 29.3 1.0
C2 D:TCL5414 1.8 31.7 1.0
C1 D:TCL5414 2.7 32.2 1.0
C3 D:TCL5414 2.8 32.4 1.0
CZ D:TYR145 3.4 24.6 1.0
CE1 D:TYR145 3.5 24.1 1.0
CE2 D:TYR145 3.7 24.4 1.0
CE2 D:PHE202 3.8 53.3 1.0
CD1 D:TYR145 3.8 23.6 1.0
OH D:TYR145 3.8 25.8 1.0
O7N D:NAD4780 3.9 33.4 1.0
C4N D:NAD4780 4.0 31.9 1.0
C6 D:TCL5414 4.0 33.1 1.0
CD2 D:TYR145 4.1 24.2 1.0
C4 D:TCL5414 4.1 33.5 1.0
CG D:TYR145 4.1 24.0 1.0
CZ D:PHE202 4.2 53.4 1.0
CA D:PRO190 4.4 24.7 1.0
C3N D:NAD4780 4.4 32.3 1.0
C7N D:NAD4780 4.4 32.5 1.0
CB D:PRO190 4.5 24.2 1.0
C5 D:TCL5414 4.6 33.9 1.0
C5N D:NAD4780 4.7 32.5 1.0
N D:PRO190 4.9 23.5 1.0
CD2 D:PHE202 4.9 53.6 1.0
CE1 D:TYR155 4.9 27.8 1.0

Reference:

H.H.Lee, J.H.Moon, S.W.Suh. Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan Proteins V. 69 691 2007.
ISSN: ISSN 0887-3585
PubMed: 17879346
DOI: 10.1002/PROT.21586
Page generated: Sat Jul 20 10:04:59 2024

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