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Chlorine in PDB 1g3m: Crystal Structure of Human Estrogen Sulfotransferase in Complex with in-Active Cofactor Pap and 3,5,3',5'- Tetrachloro-Biphenyl-4,4'-Diol

Enzymatic activity of Crystal Structure of Human Estrogen Sulfotransferase in Complex with in-Active Cofactor Pap and 3,5,3',5'- Tetrachloro-Biphenyl-4,4'-Diol

All present enzymatic activity of Crystal Structure of Human Estrogen Sulfotransferase in Complex with in-Active Cofactor Pap and 3,5,3',5'- Tetrachloro-Biphenyl-4,4'-Diol:
2.8.2.4;

Protein crystallography data

The structure of Crystal Structure of Human Estrogen Sulfotransferase in Complex with in-Active Cofactor Pap and 3,5,3',5'- Tetrachloro-Biphenyl-4,4'-Diol, PDB code: 1g3m was solved by S.Shevtsov, E.V.Petrochenko, M.Negishi, L.C.Pedersen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.53 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 62.687, 96.894, 61.724, 90.00, 92.58, 90.00
R / Rfree (%) 19.3 / 21.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Estrogen Sulfotransferase in Complex with in-Active Cofactor Pap and 3,5,3',5'- Tetrachloro-Biphenyl-4,4'-Diol (pdb code 1g3m). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Human Estrogen Sulfotransferase in Complex with in-Active Cofactor Pap and 3,5,3',5'- Tetrachloro-Biphenyl-4,4'-Diol, PDB code: 1g3m:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 1g3m

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Chlorine binding site 1 out of 8 in the Crystal Structure of Human Estrogen Sulfotransferase in Complex with in-Active Cofactor Pap and 3,5,3',5'- Tetrachloro-Biphenyl-4,4'-Diol


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 Human Estrogen Sulfotransferase in Complex with in-Active Cofactor Pap and 3,5,3',5'- Tetrachloro-Biphenyl-4,4'-Diol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl712

b:19.1
occ:1.00
 CL1 A:PCQ712 0.0 19.1 1.0
C3 A:PCQ712 1.7 19.3 1.0
C2 A:PCQ712 2.7 20.1 1.0
C4 A:PCQ712 2.7 20.8 1.0
O1 A:PCQ712 3.1 20.2 1.0
CD2 A:HIS107 3.2 12.6 1.0
NE2 A:HIS107 3.4 11.6 1.0
CG A:PRO46 3.8 10.8 1.0
OH A:TYR20 3.8 15.3 1.0
CB A:PRO46 3.9 10.4 1.0
CE1 A:TYR168 3.9 11.6 1.0
CE1 A:TYR20 4.0 16.8 1.0
C5 A:PCQ712 4.1 20.2 1.0
C1 A:PCQ712 4.1 21.5 1.0
CZ A:PHE80 4.3 13.6 1.0
CG A:HIS107 4.3 10.5 1.0
O A:HOH827 4.3 16.0 1.0
CE2 A:PHE141 4.4 14.0 1.0
CZ A:TYR20 4.4 15.1 1.0
CE1 A:HIS107 4.4 9.3 1.0
CE2 A:PHE80 4.5 12.8 1.0
CD1 A:TYR168 4.5 11.2 1.0
C6 A:PCQ712 4.6 19.6 1.0
CA A:PRO46 4.7 10.2 1.0
CZ A:PHE141 4.8 11.3 1.0
CZ A:TYR168 4.8 12.0 1.0
ND1 A:HIS107 4.9 10.9 1.0
OH A:TYR168 4.9 13.5 1.0

Chlorine binding site 2 out of 8 in 1g3m

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Chlorine binding site 2 out of 8 in the Crystal Structure of Human Estrogen Sulfotransferase in Complex with in-Active Cofactor Pap and 3,5,3',5'- Tetrachloro-Biphenyl-4,4'-Diol


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 Human Estrogen Sulfotransferase in Complex with in-Active Cofactor Pap and 3,5,3',5'- Tetrachloro-Biphenyl-4,4'-Diol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl712

b:23.2
occ:1.00
 CL2 A:PCQ712 0.0 23.2 1.0
C5 A:PCQ712 1.7 20.2 1.0
C6 A:PCQ712 2.7 19.6 1.0
C4 A:PCQ712 2.8 20.8 1.0
O1 A:PCQ712 3.0 20.2 1.0
NZ A:LYS105 3.1 14.1 1.0
O A:HOH821 3.5 14.3 1.0
OH A:TYR239 3.7 20.4 1.0
CE2 A:TYR239 3.8 19.1 1.0
CZ A:TYR239 4.0 18.5 1.0
C1 A:PCQ712 4.1 21.5 1.0
C3 A:PCQ712 4.1 19.3 1.0
CE A:MET247 4.1 22.3 1.0
CE1 A:PHE254 4.3 18.6 1.0
O A:HOH1014 4.4 39.7 1.0
CZ A:PHE141 4.5 11.3 1.0
CE A:LYS105 4.5 14.5 1.0
C2 A:PCQ712 4.6 20.1 1.0
CD2 A:PHE80 4.6 13.4 1.0
CE2 A:PHE80 4.6 12.8 1.0
CZ A:PHE254 4.7 18.1 1.0
CD2 A:TYR239 4.7 16.9 1.0
O A:HOH855 4.7 22.5 1.0
CE1 A:PHE141 4.9 12.6 1.0
CE1 A:TYR239 5.0 19.2 1.0

Chlorine binding site 3 out of 8 in 1g3m

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Chlorine binding site 3 out of 8 in the Crystal Structure of Human Estrogen Sulfotransferase in Complex with in-Active Cofactor Pap and 3,5,3',5'- Tetrachloro-Biphenyl-4,4'-Diol


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 Human Estrogen Sulfotransferase in Complex with in-Active Cofactor Pap and 3,5,3',5'- Tetrachloro-Biphenyl-4,4'-Diol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl712

b:37.7
occ:1.00
 CL3 A:PCQ712 0.0 37.7 1.0
C3' A:PCQ712 1.7 32.4 1.0
C2' A:PCQ712 2.7 29.6 1.0
C4' A:PCQ712 2.7 33.2 1.0
O1' A:PCQ712 3.1 35.0 1.0
CG2 A:ILE246 3.3 27.9 1.0
O A:ILE246 3.6 24.6 1.0
CG1 A:VAL145 3.6 19.9 1.0
O A:ALA146 3.7 23.7 1.0
C5' A:PCQ712 4.0 30.0 1.0
C1' A:PCQ712 4.1 25.8 1.0
C A:ILE246 4.2 25.4 1.0
CA A:ILE246 4.3 26.2 1.0
N A:ALA146 4.4 21.1 1.0
CB A:ILE246 4.4 27.7 1.0
CB A:ALA146 4.5 24.9 1.0
C A:ALA146 4.5 23.4 1.0
C6' A:PCQ712 4.6 28.0 1.0
CA A:ALA146 4.7 23.6 1.0
CB A:VAL145 5.0 18.9 1.0
CG A:MET247 5.0 21.7 1.0

Chlorine binding site 4 out of 8 in 1g3m

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Chlorine binding site 4 out of 8 in the Crystal Structure of Human Estrogen Sulfotransferase in Complex with in-Active Cofactor Pap and 3,5,3',5'- Tetrachloro-Biphenyl-4,4'-Diol


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 Human Estrogen Sulfotransferase in Complex with in-Active Cofactor Pap and 3,5,3',5'- Tetrachloro-Biphenyl-4,4'-Diol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl712

b:31.6
occ:1.00
 CL4 A:PCQ712 0.0 31.6 1.0
C5' A:PCQ712 1.7 30.0 1.0
C4' A:PCQ712 2.7 33.2 1.0
C6' A:PCQ712 2.7 28.0 1.0
O1' A:PCQ712 3.0 35.0 1.0
O A:HOH847 3.2 23.3 1.0
CD2 A:TYR20 3.4 15.9 1.0
O A:HOH1120 3.5 41.0 1.0
CG A:TYR20 3.6 15.0 1.0
CB A:TYR20 3.7 15.8 1.0
CE2 A:PHE23 3.8 14.5 1.0
C3' A:PCQ712 4.0 32.4 1.0
C1' A:PCQ712 4.1 25.8 1.0
CE2 A:TYR20 4.1 15.5 1.0
CZ A:PHE23 4.2 16.7 1.0
O A:HOH898 4.4 22.3 1.0
OD2 A:ASP22 4.4 26.4 1.0
CD1 A:TYR20 4.5 16.1 1.0
CD2 A:PHE23 4.5 14.9 1.0
C2' A:PCQ712 4.6 29.6 1.0
O A:ALA146 4.6 23.7 1.0
CA A:GLY147 4.6 21.6 1.0
CB A:ASP22 4.8 20.3 1.0
CZ A:TYR20 4.9 15.1 1.0
O A:GLY147 4.9 20.5 1.0
CA A:TYR20 5.0 15.4 1.0

Chlorine binding site 5 out of 8 in 1g3m

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Chlorine binding site 5 out of 8 in the Crystal Structure of Human Estrogen Sulfotransferase in Complex with in-Active Cofactor Pap and 3,5,3',5'- Tetrachloro-Biphenyl-4,4'-Diol


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 Human Estrogen Sulfotransferase in Complex with in-Active Cofactor Pap and 3,5,3',5'- Tetrachloro-Biphenyl-4,4'-Diol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl711

b:22.4
occ:1.00
 CL1 B:PCQ711 0.0 22.4 1.0
C3 B:PCQ711 1.7 23.6 1.0
C2 B:PCQ711 2.7 25.0 1.0
C4 B:PCQ711 2.8 23.8 1.0
O1 B:PCQ711 3.1 19.6 1.0
CD2 B:HIS107 3.4 14.3 1.0
NE2 B:HIS107 3.5 13.2 1.0
OH B:TYR20 3.8 19.9 1.0
CG B:PRO46 3.8 11.6 1.0
CE1 B:TYR168 4.0 16.1 1.0
CB B:PRO46 4.0 13.0 1.0
CE1 B:TYR20 4.0 19.1 1.0
C5 B:PCQ711 4.1 24.2 1.0
C1 B:PCQ711 4.1 26.5 1.0
O B:HOH733 4.2 15.3 1.0
CZ B:PHE80 4.2 16.8 1.0
CE2 B:PHE141 4.3 21.0 1.0
CZ B:TYR20 4.4 19.8 1.0
CG B:HIS107 4.4 13.4 1.0
CE2 B:PHE80 4.5 17.0 1.0
CE1 B:HIS107 4.5 14.8 1.0
CD1 B:TYR168 4.5 14.9 1.0
C6 B:PCQ711 4.6 25.5 1.0
CA B:PRO46 4.8 12.2 1.0
CZ B:PHE141 4.8 18.7 1.0
CZ B:TYR168 4.8 14.7 1.0
OH B:TYR168 4.9 13.8 1.0
ND1 B:HIS107 5.0 10.9 1.0

Chlorine binding site 6 out of 8 in 1g3m

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Chlorine binding site 6 out of 8 in the Crystal Structure of Human Estrogen Sulfotransferase in Complex with in-Active Cofactor Pap and 3,5,3',5'- Tetrachloro-Biphenyl-4,4'-Diol


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 Human Estrogen Sulfotransferase in Complex with in-Active Cofactor Pap and 3,5,3',5'- Tetrachloro-Biphenyl-4,4'-Diol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl711

b:27.4
occ:1.00
 CL2 B:PCQ711 0.0 27.4 1.0
C5 B:PCQ711 1.7 24.2 1.0
C6 B:PCQ711 2.7 25.5 1.0
C4 B:PCQ711 2.8 23.8 1.0
O1 B:PCQ711 3.0 19.6 1.0
NZ B:LYS105 3.1 16.4 1.0
O B:HOH754 3.4 20.3 1.0
OH B:TYR239 3.6 25.4 1.0
CE2 B:TYR239 3.7 26.7 1.0
CZ B:TYR239 3.8 26.9 1.0
C1 B:PCQ711 4.1 26.5 1.0
C3 B:PCQ711 4.1 23.6 1.0
CE1 B:PHE254 4.2 23.9 1.0
CZ B:PHE254 4.5 24.4 1.0
CZ B:PHE141 4.5 18.7 1.0
CE B:LYS105 4.6 17.2 1.0
CE2 B:PHE80 4.6 17.0 1.0
C2 B:PCQ711 4.6 25.0 1.0
CD2 B:TYR239 4.6 25.9 1.0
O B:HOH784 4.6 22.8 1.0
CD2 B:PHE80 4.7 16.6 1.0
CE B:MET247 4.7 30.9 1.0
CE1 B:TYR239 4.8 24.0 1.0

Chlorine binding site 7 out of 8 in 1g3m

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Chlorine binding site 7 out of 8 in the Crystal Structure of Human Estrogen Sulfotransferase in Complex with in-Active Cofactor Pap and 3,5,3',5'- Tetrachloro-Biphenyl-4,4'-Diol


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 Human Estrogen Sulfotransferase in Complex with in-Active Cofactor Pap and 3,5,3',5'- Tetrachloro-Biphenyl-4,4'-Diol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl711

b:35.9
occ:1.00
 CL3 B:PCQ711 0.0 35.9 1.0
C3' B:PCQ711 1.7 33.7 1.0
C2' B:PCQ711 2.7 31.2 1.0
C4' B:PCQ711 2.7 33.7 1.0
O1' B:PCQ711 3.0 34.4 1.0
O B:ILE246 3.1 39.3 1.0
CG2 B:ILE246 3.4 41.8 1.0
CG1 B:VAL145 3.6 30.6 1.0
O B:ALA146 3.7 34.3 1.0
C B:ILE246 3.9 39.0 1.0
C5' B:PCQ711 4.0 32.1 1.0
C1' B:PCQ711 4.0 29.9 1.0
CB B:ALA146 4.1 33.8 1.0
N B:ALA146 4.1 31.8 1.0
CA B:ILE246 4.3 39.8 1.0
C B:ALA146 4.3 32.7 1.0
CA B:ALA146 4.4 32.5 1.0
CB B:ILE246 4.4 41.6 1.0
C6' B:PCQ711 4.6 30.2 1.0
CE B:MET247 4.9 30.9 1.0
CB B:VAL145 4.9 29.8 1.0
C B:VAL145 4.9 30.7 1.0
N B:MET247 5.0 36.5 1.0

Chlorine binding site 8 out of 8 in 1g3m

Go back to Chlorine Binding Sites List in 1g3m
Chlorine binding site 8 out of 8 in the Crystal Structure of Human Estrogen Sulfotransferase in Complex with in-Active Cofactor Pap and 3,5,3',5'- Tetrachloro-Biphenyl-4,4'-Diol


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 Human Estrogen Sulfotransferase in Complex with in-Active Cofactor Pap and 3,5,3',5'- Tetrachloro-Biphenyl-4,4'-Diol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl711

b:33.2
occ:1.00
 CL4 B:PCQ711 0.0 33.2 1.0
C5' B:PCQ711 1.7 32.1 1.0
C4' B:PCQ711 2.7 33.7 1.0
C6' B:PCQ711 2.7 30.2 1.0
O1' B:PCQ711 3.0 34.4 1.0
O B:HOH806 3.2 31.4 1.0
O B:HOH996 3.5 44.2 1.0
CD2 B:TYR20 3.5 18.6 1.0
CG B:TYR20 3.5 18.4 1.0
CB B:TYR20 3.6 20.5 1.0
C3' B:PCQ711 4.0 33.7 1.0
C1' B:PCQ711 4.1 29.9 1.0
CE2 B:PHE23 4.1 21.6 1.0
CE2 B:TYR20 4.2 19.1 1.0
CA B:GLY147 4.3 30.7 1.0
CD1 B:TYR20 4.3 19.1 1.0
O B:HOH818 4.3 27.9 1.0
O B:ALA146 4.4 34.3 1.0
CZ B:PHE23 4.5 21.9 1.0
C2' B:PCQ711 4.6 31.2 1.0
CD2 B:PHE23 4.8 21.7 1.0
OD2 B:ASP22 4.8 36.3 1.0
CA B:TYR20 4.9 20.8 1.0
O B:GLY147 4.9 29.1 1.0
C B:GLY147 4.9 29.9 1.0
CZ B:TYR20 4.9 19.8 1.0
CE1 B:TYR20 5.0 19.1 1.0

Reference:

S.Shevtsov, E.V.Petrotchenko, L.C.Pedersen, M.Negishi. Crystallographic Analysis of A Hydroxylated Polychlorinated Biphenyl (Oh-Pcb) Bound to the Catalytic Estrogen Binding Site of Human Estrogen Sulfotransferase. Environ.Health Perspect. V. 111 884 2003.
ISSN: ISSN 0091-6765
PubMed: 12782487
Page generated: Fri Jul 19 22:05:10 2024

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