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Iodine in PDB 1gul: Human Glutathione Transferase A4-4 Complex with Iodobenzyl Glutathione

Enzymatic activity of Human Glutathione Transferase A4-4 Complex with Iodobenzyl Glutathione

All present enzymatic activity of Human Glutathione Transferase A4-4 Complex with Iodobenzyl Glutathione:
2.5.1.18;

Protein crystallography data

The structure of Human Glutathione Transferase A4-4 Complex with Iodobenzyl Glutathione, PDB code: 1gul was solved by C.M.Bruns, I.Hubatsch, M.Ridderstrom, B.Mannervik, J.A.Tainer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 160.00 / 2.70
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 155.300, 156.100, 101.300, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Iodine Binding Sites:

The binding sites of Iodine atom in the Human Glutathione Transferase A4-4 Complex with Iodobenzyl Glutathione (pdb code 1gul). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 8 binding sites of Iodine where determined in the Human Glutathione Transferase A4-4 Complex with Iodobenzyl Glutathione, PDB code: 1gul:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iodine binding site 1 out of 8 in 1gul

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Iodine binding site 1 out of 8 in the Human Glutathione Transferase A4-4 Complex with Iodobenzyl Glutathione


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Human Glutathione Transferase A4-4 Complex with Iodobenzyl Glutathione within 5.0Å range:
probe atom residue distance (Å) B Occ
I:I232

b:90.3
occ:1.00
 I I:ICY232 0.0 90.3 1.0
C2 I:ICY232 2.1 5.7 1.0
C1 I:ICY232 3.0 0.0 1.0
C3 I:ICY232 3.1 31.6 1.0
C0 I:ICY232 3.2 0.0 1.0
OH A:TYR9 3.7 9.6 1.0
OH A:TYR212 3.8 44.2 1.0
O A:HOH1314 4.0 17.3 1.0
SG I:ICY232 4.1 46.8 1.0
CA A:GLY14 4.2 1.0 1.0
CE2 A:PHE111 4.4 17.1 1.0
C6 I:ICY232 4.4 0.0 1.0
C4 I:ICY232 4.4 15.3 1.0
CZ A:PHE111 4.5 8.9 1.0
CG2 A:ILE107 4.6 6.4 1.0
N A:ARG15 4.7 9.0 1.0
CG A:ARG15 4.7 5.2 1.0
CZ A:TYR9 4.8 8.5 1.0
C A:GLY14 4.9 9.5 1.0
NE A:ARG15 4.9 14.5 1.0
C5 I:ICY232 4.9 0.0 1.0

Iodine binding site 2 out of 8 in 1gul

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Iodine binding site 2 out of 8 in the Human Glutathione Transferase A4-4 Complex with Iodobenzyl Glutathione


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Human Glutathione Transferase A4-4 Complex with Iodobenzyl Glutathione within 5.0Å range:
probe atom residue distance (Å) B Occ
J:I232

b:90.3
occ:1.00
 I J:ICY232 0.0 90.3 1.0
C2 J:ICY232 2.1 5.7 1.0
C1 J:ICY232 3.0 0.0 1.0
C3 J:ICY232 3.1 31.6 1.0
C0 J:ICY232 3.2 0.0 1.0
OH B:TYR9 3.7 9.6 1.0
OH B:TYR212 3.8 44.2 1.0
O B:HOH2314 4.0 17.3 1.0
SG J:ICY232 4.1 46.8 1.0
CA B:GLY14 4.2 1.0 1.0
CE2 B:PHE111 4.4 17.1 1.0
C6 J:ICY232 4.4 0.0 1.0
C4 J:ICY232 4.4 15.3 1.0
CZ B:PHE111 4.5 8.9 1.0
CG2 B:ILE107 4.6 6.4 1.0
N B:ARG15 4.7 9.0 1.0
CG B:ARG15 4.7 5.2 1.0
CZ B:TYR9 4.8 8.5 1.0
C B:GLY14 4.9 9.5 1.0
NE B:ARG15 4.9 14.5 1.0
C5 J:ICY232 4.9 0.0 1.0

Iodine binding site 3 out of 8 in 1gul

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Iodine binding site 3 out of 8 in the Human Glutathione Transferase A4-4 Complex with Iodobenzyl Glutathione


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Human Glutathione Transferase A4-4 Complex with Iodobenzyl Glutathione within 5.0Å range:
probe atom residue distance (Å) B Occ
K:I232

b:90.3
occ:1.00
 I K:ICY232 0.0 90.3 1.0
C2 K:ICY232 2.1 5.7 1.0
C1 K:ICY232 3.0 0.0 1.0
C3 K:ICY232 3.1 31.6 1.0
C0 K:ICY232 3.2 0.0 1.0
OH C:TYR9 3.7 9.6 1.0
OH C:TYR212 3.8 44.2 1.0
O C:HOH3314 4.0 17.3 1.0
SG K:ICY232 4.1 46.8 1.0
CA C:GLY14 4.2 1.0 1.0
CE2 C:PHE111 4.4 17.1 1.0
C6 K:ICY232 4.4 0.0 1.0
C4 K:ICY232 4.4 15.3 1.0
CZ C:PHE111 4.5 8.9 1.0
CG2 C:ILE107 4.6 6.4 1.0
N C:ARG15 4.7 9.0 1.0
CG C:ARG15 4.7 5.2 1.0
CZ C:TYR9 4.8 8.5 1.0
C C:GLY14 4.9 9.5 1.0
NE C:ARG15 4.9 14.5 1.0
C5 K:ICY232 4.9 0.0 1.0

Iodine binding site 4 out of 8 in 1gul

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Iodine binding site 4 out of 8 in the Human Glutathione Transferase A4-4 Complex with Iodobenzyl Glutathione


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Human Glutathione Transferase A4-4 Complex with Iodobenzyl Glutathione within 5.0Å range:
probe atom residue distance (Å) B Occ
L:I232

b:90.3
occ:1.00
 I L:ICY232 0.0 90.3 1.0
C2 L:ICY232 2.1 5.7 1.0
C1 L:ICY232 3.0 0.0 1.0
C3 L:ICY232 3.1 31.6 1.0
C0 L:ICY232 3.2 0.0 1.0
OH D:TYR9 3.7 9.6 1.0
OH D:TYR212 3.8 44.2 1.0
O D:HOH4314 4.0 17.3 1.0
SG L:ICY232 4.1 46.8 1.0
CA D:GLY14 4.2 1.0 1.0
CE2 D:PHE111 4.4 17.1 1.0
C6 L:ICY232 4.4 0.0 1.0
C4 L:ICY232 4.4 15.3 1.0
CZ D:PHE111 4.5 8.9 1.0
CG2 D:ILE107 4.6 6.4 1.0
N D:ARG15 4.7 9.0 1.0
CG D:ARG15 4.7 5.2 1.0
CZ D:TYR9 4.8 8.5 1.0
C D:GLY14 4.9 9.5 1.0
NE D:ARG15 4.9 14.5 1.0
C5 L:ICY232 4.9 0.0 1.0

Iodine binding site 5 out of 8 in 1gul

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Iodine binding site 5 out of 8 in the Human Glutathione Transferase A4-4 Complex with Iodobenzyl Glutathione


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Human Glutathione Transferase A4-4 Complex with Iodobenzyl Glutathione within 5.0Å range:
probe atom residue distance (Å) B Occ
M:I232

b:90.3
occ:1.00
 I M:ICY232 0.0 90.3 1.0
C2 M:ICY232 2.1 5.7 1.0
C1 M:ICY232 3.0 0.0 1.0
C3 M:ICY232 3.1 31.6 1.0
C0 M:ICY232 3.2 0.0 1.0
OH E:TYR9 3.7 9.6 1.0
OH E:TYR212 3.8 44.2 1.0
O E:HOH5314 4.0 17.3 1.0
SG M:ICY232 4.1 46.8 1.0
CA E:GLY14 4.2 1.0 1.0
CE2 E:PHE111 4.4 17.1 1.0
C6 M:ICY232 4.4 0.0 1.0
C4 M:ICY232 4.4 15.3 1.0
CZ E:PHE111 4.5 8.9 1.0
CG2 E:ILE107 4.6 6.4 1.0
N E:ARG15 4.7 9.0 1.0
CG E:ARG15 4.7 5.2 1.0
CZ E:TYR9 4.8 8.5 1.0
C E:GLY14 4.9 9.5 1.0
NE E:ARG15 4.9 14.5 1.0
C5 M:ICY232 4.9 0.0 1.0

Iodine binding site 6 out of 8 in 1gul

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Iodine binding site 6 out of 8 in the Human Glutathione Transferase A4-4 Complex with Iodobenzyl Glutathione


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Human Glutathione Transferase A4-4 Complex with Iodobenzyl Glutathione within 5.0Å range:
probe atom residue distance (Å) B Occ
N:I232

b:90.3
occ:1.00
 I N:ICY232 0.0 90.3 1.0
C2 N:ICY232 2.1 5.7 1.0
C1 N:ICY232 3.0 0.0 1.0
C3 N:ICY232 3.1 31.6 1.0
C0 N:ICY232 3.2 0.0 1.0
OH F:TYR9 3.7 9.6 1.0
OH F:TYR212 3.8 44.2 1.0
O F:HOH6314 4.0 17.3 1.0
SG N:ICY232 4.1 46.8 1.0
CA F:GLY14 4.2 1.0 1.0
CE2 F:PHE111 4.4 17.1 1.0
C6 N:ICY232 4.4 0.0 1.0
C4 N:ICY232 4.4 15.3 1.0
CZ F:PHE111 4.5 8.9 1.0
CG2 F:ILE107 4.6 6.4 1.0
N F:ARG15 4.7 9.0 1.0
CG F:ARG15 4.7 5.2 1.0
CZ F:TYR9 4.8 8.5 1.0
C F:GLY14 4.9 9.5 1.0
NE F:ARG15 4.9 14.5 1.0
C5 N:ICY232 4.9 0.0 1.0

Iodine binding site 7 out of 8 in 1gul

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Iodine binding site 7 out of 8 in the Human Glutathione Transferase A4-4 Complex with Iodobenzyl Glutathione


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Human Glutathione Transferase A4-4 Complex with Iodobenzyl Glutathione within 5.0Å range:
probe atom residue distance (Å) B Occ
O:I232

b:90.3
occ:1.00
 I O:ICY232 0.0 90.3 1.0
C2 O:ICY232 2.1 5.7 1.0
C1 O:ICY232 3.0 0.0 1.0
C3 O:ICY232 3.1 31.6 1.0
C0 O:ICY232 3.2 0.0 1.0
OH G:TYR9 3.7 9.6 1.0
OH G:TYR212 3.8 44.2 1.0
O G:HOH7314 4.0 17.3 1.0
SG O:ICY232 4.1 46.8 1.0
CA G:GLY14 4.2 1.0 1.0
CE2 G:PHE111 4.4 17.1 1.0
C6 O:ICY232 4.4 0.0 1.0
C4 O:ICY232 4.4 15.3 1.0
CZ G:PHE111 4.5 8.9 1.0
CG2 G:ILE107 4.6 6.4 1.0
N G:ARG15 4.7 9.0 1.0
CG G:ARG15 4.7 5.2 1.0
CZ G:TYR9 4.8 8.5 1.0
C G:GLY14 4.9 9.5 1.0
NE G:ARG15 4.9 14.5 1.0
C5 O:ICY232 4.9 0.0 1.0

Iodine binding site 8 out of 8 in 1gul

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Iodine binding site 8 out of 8 in the Human Glutathione Transferase A4-4 Complex with Iodobenzyl Glutathione


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Human Glutathione Transferase A4-4 Complex with Iodobenzyl Glutathione within 5.0Å range:
probe atom residue distance (Å) B Occ
P:I232

b:90.3
occ:1.00
 I P:ICY232 0.0 90.3 1.0
C2 P:ICY232 2.1 5.7 1.0
C1 P:ICY232 3.0 0.0 1.0
C3 P:ICY232 3.1 31.6 1.0
C0 P:ICY232 3.2 0.0 1.0
OH H:TYR9 3.7 9.6 1.0
OH H:TYR212 3.8 44.2 1.0
O H:HOH8314 4.0 17.3 1.0
SG P:ICY232 4.1 46.8 1.0
CA H:GLY14 4.2 1.0 1.0
CE2 H:PHE111 4.4 17.1 1.0
C6 P:ICY232 4.4 0.0 1.0
C4 P:ICY232 4.4 15.3 1.0
CZ H:PHE111 4.5 8.9 1.0
CG2 H:ILE107 4.6 6.4 1.0
N H:ARG15 4.7 9.0 1.0
CG H:ARG15 4.7 5.2 1.0
CZ H:TYR9 4.8 8.5 1.0
C H:GLY14 4.9 9.5 1.0
NE H:ARG15 4.9 14.5 1.0
C5 P:ICY232 4.9 0.0 1.0

Reference:

C.M.Bruns, I.Hubatsch, M.Ridderstrom, B.Mannervik, J.A.Tainer. Human Glutathione Transferase A4-4 Crystal Structures and Mutagenesis Reveal the Basis of High Catalytic Efficiency with Toxic Lipid Peroxidation Products J.Mol.Biol. V. 288 427 1999.
ISSN: ISSN 0022-2836
PubMed: 10329152
DOI: 10.1006/JMBI.1999.2697
Page generated: Sun Aug 11 12:12:20 2024

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