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Bromine in PDB 4jvn: Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Metabolite of Brominated Flame Retardant 3OH BDE47 (3-Hydroxyl Bromodiphenyl Ether)

Enzymatic activity of Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Metabolite of Brominated Flame Retardant 3OH BDE47 (3-Hydroxyl Bromodiphenyl Ether)

All present enzymatic activity of Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Metabolite of Brominated Flame Retardant 3OH BDE47 (3-Hydroxyl Bromodiphenyl Ether):
2.8.2.4;

Protein crystallography data

The structure of Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Metabolite of Brominated Flame Retardant 3OH BDE47 (3-Hydroxyl Bromodiphenyl Ether), PDB code: 4jvn was solved by R.A.Gosavi, G.A.Knudsen, L.S.Birnbaum, L.C.Pedersen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 22.39 / 2.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 62.676, 96.989, 61.389, 90.00, 92.44, 90.00
R / Rfree (%) 18.5 / 23.5

Other elements in 4jvn:

The structure of Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Metabolite of Brominated Flame Retardant 3OH BDE47 (3-Hydroxyl Bromodiphenyl Ether) also contains other interesting chemical elements:

Sodium (Na) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Metabolite of Brominated Flame Retardant 3OH BDE47 (3-Hydroxyl Bromodiphenyl Ether) (pdb code 4jvn). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 6 binding sites of Bromine where determined in the Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Metabolite of Brominated Flame Retardant 3OH BDE47 (3-Hydroxyl Bromodiphenyl Ether), PDB code: 4jvn:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in 4jvn

Go back to Bromine Binding Sites List in 4jvn
Bromine binding site 1 out of 6 in the Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Metabolite of Brominated Flame Retardant 3OH BDE47 (3-Hydroxyl Bromodiphenyl Ether)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Metabolite of Brominated Flame Retardant 3OH BDE47 (3-Hydroxyl Bromodiphenyl Ether) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br501

b:29.7
occ:1.00
 BR4 A:YUG501 0.0 29.7 1.0
C4 A:YUG501 1.9 21.7 1.0
C3 A:YUG501 2.9 24.4 1.0
C5 A:YUG501 3.0 22.5 1.0
O3 A:YUG501 3.1 23.1 1.0
CD2 A:HIS107 3.4 18.4 1.0
NE2 A:HIS107 3.6 11.6 1.0
CB A:PRO46 3.8 15.1 1.0
CG A:PRO46 3.9 21.9 1.0
OH A:TYR20 3.9 19.6 1.0
CE2 A:TYR168 4.1 16.1 1.0
CE2 A:TYR20 4.1 16.5 1.0
O A:HOH618 4.2 17.2 1.0
CE2 A:PHE141 4.3 25.6 1.0
C2 A:YUG501 4.3 24.3 1.0
C6 A:YUG501 4.4 20.6 1.0
CG A:HIS107 4.5 15.6 1.0
CZ A:TYR20 4.5 21.0 1.0
CD2 A:TYR168 4.6 18.5 1.0
CZ A:PHE80 4.6 15.8 1.0
CA A:PRO46 4.6 15.2 1.0
CZ A:PHE141 4.6 21.1 1.0
CE1 A:HIS107 4.7 17.4 1.0
CE2 A:PHE80 4.8 21.3 1.0
C1 A:YUG501 4.9 30.7 1.0
CE1 A:PHE138 4.9 19.9 1.0

Bromine binding site 2 out of 6 in 4jvn

Go back to Bromine Binding Sites List in 4jvn
Bromine binding site 2 out of 6 in the Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Metabolite of Brominated Flame Retardant 3OH BDE47 (3-Hydroxyl Bromodiphenyl Ether)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Metabolite of Brominated Flame Retardant 3OH BDE47 (3-Hydroxyl Bromodiphenyl Ether) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br501

b:37.2
occ:0.50
 BR3 A:YUG501 0.0 37.2 0.5
C4' A:YUG501 1.9 26.9 0.5
C3' A:YUG501 2.9 25.8 0.5
C5' A:YUG501 3.0 25.2 0.5
O A:HOH840 3.3 46.0 1.0
O A:HOH817 4.1 33.6 1.0
O A:ALA146 4.1 22.1 1.0
O A:HOH718 4.1 30.5 1.0
CG2 A:ILE246 4.2 31.6 1.0
C2' A:YUG501 4.3 30.6 0.5
C6' A:YUG501 4.4 23.5 0.5
CB A:ALA146 4.4 28.0 1.0
C A:ALA146 4.7 22.6 1.0
O A:HOH818 4.7 33.5 1.0
CG1 A:ILE246 4.7 25.7 1.0
CG A:LYS85 4.7 41.4 1.0
C1' A:YUG501 4.8 27.8 0.5
CB A:ILE246 4.9 28.8 1.0
O A:HOH837 4.9 45.6 1.0
CA A:ILE246 5.0 26.1 1.0

Bromine binding site 3 out of 6 in 4jvn

Go back to Bromine Binding Sites List in 4jvn
Bromine binding site 3 out of 6 in the Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Metabolite of Brominated Flame Retardant 3OH BDE47 (3-Hydroxyl Bromodiphenyl Ether)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Metabolite of Brominated Flame Retardant 3OH BDE47 (3-Hydroxyl Bromodiphenyl Ether) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br501

b:52.5
occ:1.00
 BR2 A:YUG501 0.0 52.5 1.0
C2 A:YUG501 1.9 24.3 1.0
C3 A:YUG501 2.9 24.4 1.0
C1 A:YUG501 3.0 30.7 1.0
O3 A:YUG501 3.1 23.1 1.0
O A:YUG501 3.1 33.1 1.0
NZ A:LYS105 3.2 20.4 1.0
O A:HOH601 3.4 7.9 1.0
OH A:TYR239 3.8 30.5 1.0
CE1 A:TYR239 3.9 24.8 1.0
CZ A:TYR239 4.0 23.9 1.0
CE A:MET247 4.2 24.8 0.5
C4 A:YUG501 4.3 21.7 1.0
O A:HOH721 4.3 39.6 1.0
C6 A:YUG501 4.4 20.6 1.0
C1' A:YUG501 4.5 27.8 0.5
CE A:LYS105 4.6 14.8 1.0
CE1 A:PHE254 4.6 22.8 1.0
CD2 A:PHE80 4.6 17.8 1.0
CE2 A:PHE80 4.7 21.3 1.0
O A:HOH715 4.8 28.7 1.0
CD1 A:TYR239 4.8 18.9 1.0
CZ A:PHE141 4.8 21.1 1.0
C5 A:YUG501 4.9 22.5 1.0
CZ A:PHE254 5.0 23.9 1.0

Bromine binding site 4 out of 6 in 4jvn

Go back to Bromine Binding Sites List in 4jvn
Bromine binding site 4 out of 6 in the Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Metabolite of Brominated Flame Retardant 3OH BDE47 (3-Hydroxyl Bromodiphenyl Ether)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Metabolite of Brominated Flame Retardant 3OH BDE47 (3-Hydroxyl Bromodiphenyl Ether) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br501

b:60.3
occ:0.50
 BR1 A:YUG501 0.0 60.3 0.5
C2' A:YUG501 1.9 30.6 0.5
C1' A:YUG501 2.9 27.8 0.5
O A:YUG501 2.9 33.1 1.0
C3' A:YUG501 3.0 25.8 0.5
SG A:CYS83 3.0 36.4 1.0
C1 A:YUG501 3.2 30.7 1.0
C6 A:YUG501 3.4 20.6 1.0
CZ A:PHE23 3.9 17.0 1.0
CD2 A:PHE80 4.0 17.8 1.0
CB A:CYS83 4.0 21.7 1.0
CE2 A:PHE80 4.1 21.3 1.0
C2 A:YUG501 4.2 24.3 1.0
CE2 A:PHE23 4.2 24.2 1.0
C6' A:YUG501 4.3 23.5 0.5
C4' A:YUG501 4.3 26.9 0.5
O A:HOH721 4.4 39.6 1.0
C5 A:YUG501 4.5 22.5 1.0
C5' A:YUG501 4.8 25.2 0.5
O A:HOH839 5.0 23.6 1.0

Bromine binding site 5 out of 6 in 4jvn

Go back to Bromine Binding Sites List in 4jvn
Bromine binding site 5 out of 6 in the Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Metabolite of Brominated Flame Retardant 3OH BDE47 (3-Hydroxyl Bromodiphenyl Ether)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Metabolite of Brominated Flame Retardant 3OH BDE47 (3-Hydroxyl Bromodiphenyl Ether) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br301

b:32.2
occ:0.95
 BR4 B:YUG301 0.0 32.2 0.9
C4 B:YUG301 1.9 26.8 0.9
C3 B:YUG301 2.8 27.5 0.9
O3 B:YUG301 2.9 25.8 0.9
C5 B:YUG301 3.1 28.6 0.9
CD2 B:HIS107 3.4 13.6 1.0
NE2 B:HIS107 3.6 14.4 1.0
CG B:PRO46 4.0 17.5 1.0
OH B:TYR20 4.0 21.1 1.0
CB B:PRO46 4.0 16.4 1.0
CE2 B:TYR168 4.1 18.7 1.0
CE2 B:TYR20 4.2 25.1 1.0
O B:HOH412 4.2 19.4 1.0
C2 B:YUG301 4.2 29.3 0.9
CE2 B:PHE141 4.3 26.6 1.0
CZ B:PHE80 4.4 23.5 1.0
C6 B:YUG301 4.4 26.8 0.9
CG B:HIS107 4.4 15.9 1.0
CZ B:TYR20 4.5 25.3 1.0
CE2 B:PHE80 4.5 21.2 1.0
CD2 B:TYR168 4.6 17.5 1.0
CE1 B:HIS107 4.7 14.8 1.0
CA B:PRO46 4.7 15.3 1.0
CZ B:PHE141 4.9 24.5 1.0
C1 B:YUG301 4.9 29.3 0.9
CZ B:TYR168 5.0 17.4 1.0

Bromine binding site 6 out of 6 in 4jvn

Go back to Bromine Binding Sites List in 4jvn
Bromine binding site 6 out of 6 in the Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Metabolite of Brominated Flame Retardant 3OH BDE47 (3-Hydroxyl Bromodiphenyl Ether)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Metabolite of Brominated Flame Retardant 3OH BDE47 (3-Hydroxyl Bromodiphenyl Ether) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br301

b:51.6
occ:0.95
 BR2 B:YUG301 0.0 51.6 0.9
C2 B:YUG301 1.9 29.3 0.9
C3 B:YUG301 2.9 27.5 0.9
C1 B:YUG301 3.0 29.3 0.9
O3 B:YUG301 3.1 25.8 0.9
NZ B:LYS105 3.2 22.4 1.0
O B:YUG301 3.2 30.8 0.9
OH B:TYR239 3.5 36.1 1.0
O B:HOH590 3.5 34.1 1.0
O B:HOH401 3.6 13.7 1.0
CZ B:TYR239 3.8 34.6 1.0
CE1 B:TYR239 3.8 37.2 1.0
CE1 B:PHE254 4.2 29.1 1.0
C4 B:YUG301 4.2 26.8 0.9
C6 B:YUG301 4.4 26.8 0.9
O B:HOH530 4.4 32.1 1.0
CZ B:PHE254 4.4 25.9 1.0
CZ B:PHE141 4.5 24.5 1.0
CE B:LYS105 4.6 23.0 1.0
CE2 B:TYR239 4.7 27.9 1.0
CD1 B:TYR239 4.7 31.7 1.0
CE2 B:PHE80 4.8 21.2 1.0
CD2 B:PHE80 4.8 19.7 1.0
C5 B:YUG301 4.9 28.6 0.9
CE1 B:PHE141 5.0 21.8 1.0

Reference:

R.A.Gosavi, G.A.Knudsen, L.S.Birnbaum, L.C.Pedersen. Mimicking of Estradiol Binding By Flame Retardants and Their Metabolites: A Crystallographic Analysis. Environ.Health Perspect. V. 121 1194 2013.
ISSN: ISSN 0091-6765
PubMed: 23959441
DOI: 10.1289/EHP.1306902
Page generated: Wed Jul 10 21:41:05 2024

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