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Bromine in PDB 4jvm: Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Brominated Flame Retardant Tbbpa (Tetrabromobisphenol A)

Enzymatic activity of Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Brominated Flame Retardant Tbbpa (Tetrabromobisphenol A)

All present enzymatic activity of Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Brominated Flame Retardant Tbbpa (Tetrabromobisphenol A):
2.8.2.4;

Protein crystallography data

The structure of Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Brominated Flame Retardant Tbbpa (Tetrabromobisphenol A), PDB code: 4jvm 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) 27.17 / 1.99
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 62.566, 97.437, 61.779, 90.00, 91.98, 90.00
R / Rfree (%) 18.3 / 23

Other elements in 4jvm:

The structure of Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Brominated Flame Retardant Tbbpa (Tetrabromobisphenol A) also contains other interesting chemical elements:

Sodium (Na) 3 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 Brominated Flame Retardant Tbbpa (Tetrabromobisphenol A) (pdb code 4jvm). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Brominated Flame Retardant Tbbpa (Tetrabromobisphenol A), PDB code: 4jvm:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 4jvm

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Bromine binding site 1 out of 8 in the Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Brominated Flame Retardant Tbbpa (Tetrabromobisphenol A)


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 Brominated Flame Retardant Tbbpa (Tetrabromobisphenol A) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br501

b:47.4
occ:1.00
 BRAE A:XDI501 0.0 47.4 1.0
CAO A:XDI501 1.9 21.4 1.0
CAM A:XDI501 2.8 21.1 1.0
CAI A:XDI501 2.9 23.5 1.0
OAC A:XDI501 3.0 8.7 1.0
NZ A:LYS105 3.2 9.8 1.0
O A:HOH603 3.6 6.0 1.0
OH A:TYR239 3.7 23.3 1.0
CE1 A:TYR239 3.8 20.3 1.0
CZ A:TYR239 3.9 15.7 1.0
CAP A:XDI501 4.1 16.4 1.0
CAS A:XDI501 4.2 21.2 1.0
CE1 A:PHE254 4.3 16.9 1.0
CAJ A:XDI501 4.6 20.7 1.0
CE A:LYS105 4.6 8.6 1.0
CZ A:PHE141 4.7 14.7 1.0
CZ A:PHE254 4.7 13.8 1.0
CD1 A:TYR239 4.7 15.5 1.0
CE2 A:TYR239 4.8 15.6 1.0
O A:HOH697 4.8 14.1 1.0
CD2 A:PHE80 4.9 6.7 1.0
CE2 A:PHE80 4.9 8.3 1.0
CE1 A:PHE141 5.0 12.7 1.0
CE A:MET247 5.0 19.7 1.0

Bromine binding site 2 out of 8 in 4jvm

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Bromine binding site 2 out of 8 in the Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Brominated Flame Retardant Tbbpa (Tetrabromobisphenol A)


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 Brominated Flame Retardant Tbbpa (Tetrabromobisphenol A) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br501

b:30.5
occ:1.00
 BRAF A:XDI501 0.0 30.5 1.0
CAP A:XDI501 1.9 16.4 1.0
CAJ A:XDI501 2.8 20.7 1.0
CAM A:XDI501 2.8 21.1 1.0
OAC A:XDI501 3.1 8.7 1.0
CD2 A:HIS107 3.3 7.1 1.0
NE2 A:HIS107 3.5 4.7 1.0
CB A:PRO46 3.9 4.8 1.0
OH A:TYR20 3.9 12.4 1.0
CG A:PRO46 4.0 5.8 1.0
CE2 A:TYR168 4.1 6.9 1.0
CAS A:XDI501 4.1 21.2 1.0
CAO A:XDI501 4.1 21.4 1.0
CE2 A:TYR20 4.1 9.8 1.0
O A:HOH627 4.2 12.0 1.0
CE2 A:PHE141 4.2 18.0 1.0
CG A:HIS107 4.4 5.1 1.0
CZ A:TYR20 4.5 11.9 1.0
CZ A:PHE80 4.5 5.3 1.0
CE1 A:HIS107 4.6 6.9 1.0
CZ A:PHE141 4.6 14.7 1.0
CD2 A:TYR168 4.6 6.6 1.0
CAI A:XDI501 4.6 23.5 1.0
CE2 A:PHE80 4.7 8.3 1.0
CA A:PRO46 4.7 4.7 1.0

Bromine binding site 3 out of 8 in 4jvm

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Bromine binding site 3 out of 8 in the Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Brominated Flame Retardant Tbbpa (Tetrabromobisphenol A)


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 Brominated Flame Retardant Tbbpa (Tetrabromobisphenol A) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br501

b:47.9
occ:0.50
 BRAG A:XDI501 0.0 47.9 0.5
CAQ A:XDI501 1.9 38.1 0.5
CAN A:XDI501 2.9 36.8 0.5
CAK A:XDI501 2.9 31.6 0.5
OAD A:XDI501 3.1 36.2 0.5
O A:ILE246 3.3 27.6 1.0
CB A:ILE246 3.3 37.0 1.0
C A:ILE246 3.4 33.9 1.0
CG2 A:ILE246 3.5 41.9 1.0
N A:MET247 3.8 26.8 1.0
CA A:ILE246 3.9 31.9 1.0
CB A:MET247 4.0 26.5 1.0
CG1 A:VAL145 4.0 18.7 1.0
CE A:MET247 4.1 19.7 1.0
CAT A:XDI501 4.2 29.2 0.5
CD1 A:LEU242 4.3 17.1 1.0
CAR A:XDI501 4.3 39.8 0.5
CA A:MET247 4.3 24.8 1.0
CG1 A:ILE246 4.6 40.6 1.0
CAL A:XDI501 4.8 28.6 0.5
CG A:MET247 4.9 27.1 1.0

Bromine binding site 4 out of 8 in 4jvm

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Bromine binding site 4 out of 8 in the Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Brominated Flame Retardant Tbbpa (Tetrabromobisphenol A)


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 Brominated Flame Retardant Tbbpa (Tetrabromobisphenol A) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br501

b:50.2
occ:0.50
 BRAH A:XDI501 0.0 50.2 0.5
CAR A:XDI501 1.9 39.8 0.5
CAN A:XDI501 2.9 36.8 0.5
CAL A:XDI501 2.9 28.6 0.5
OAD A:XDI501 3.1 36.2 0.5
SG A:CYS83 3.4 24.4 1.0
CG A:LYS85 3.5 37.0 1.0
CB A:MET89 3.6 33.6 1.0
CG A:MET89 3.6 44.9 1.0
CB A:LYS85 4.2 24.8 1.0
CAT A:XDI501 4.2 29.2 0.5
CAQ A:XDI501 4.2 38.1 0.5
O A:HOH812 4.5 29.5 1.0
CAK A:XDI501 4.7 31.6 0.5
CE A:MET89 4.9 34.0 1.0
N A:LYS85 5.0 21.9 1.0

Bromine binding site 5 out of 8 in 4jvm

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Bromine binding site 5 out of 8 in the Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Brominated Flame Retardant Tbbpa (Tetrabromobisphenol A)


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 Brominated Flame Retardant Tbbpa (Tetrabromobisphenol A) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br301

b:88.6
occ:1.00
 BRAE B:XDI301 0.0 88.6 1.0
CAO B:XDI301 1.9 50.4 1.0
CAM B:XDI301 2.8 42.8 1.0
CAI B:XDI301 2.9 37.1 1.0
OAC B:XDI301 3.0 33.7 1.0
CD1 B:ILE246 3.9 41.5 1.0
CG2 B:ILE246 4.0 26.8 1.0
CD1 B:LEU88 4.1 34.0 1.0
CAP B:XDI301 4.1 35.0 1.0
CAS B:XDI301 4.2 37.2 1.0
CB B:LEU88 4.3 25.7 1.0
CD2 B:LEU242 4.4 30.1 1.0
CG B:MET89 4.5 23.0 1.0
CG B:LEU88 4.6 31.1 1.0
CAJ B:XDI301 4.7 32.9 1.0
CD2 B:LEU88 4.7 30.9 1.0
CG1 B:ILE246 4.8 35.0 1.0

Bromine binding site 6 out of 8 in 4jvm

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Bromine binding site 6 out of 8 in the Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Brominated Flame Retardant Tbbpa (Tetrabromobisphenol A)


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 Brominated Flame Retardant Tbbpa (Tetrabromobisphenol A) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br301

b:45.0
occ:1.00
 BRAF B:XDI301 0.0 45.0 1.0
CAP B:XDI301 1.9 35.0 1.0
CAM B:XDI301 2.8 42.8 1.0
CAJ B:XDI301 3.0 32.9 1.0
OAC B:XDI301 3.0 33.7 1.0
O B:HOH448 3.2 18.1 1.0
O B:HOH409 3.3 9.9 1.0
CB B:PHE75 3.7 18.9 1.0
CB B:PHE80 3.8 7.9 1.0
CE B:MET89 4.0 24.6 1.0
CD2 B:PHE80 4.1 13.9 1.0
CAO B:XDI301 4.2 50.4 1.0
SG B:CYS83 4.2 15.4 1.0
CAS B:XDI301 4.3 37.2 1.0
CG B:PHE75 4.3 19.1 1.0
SD B:MET89 4.4 39.9 1.0
CG B:MET89 4.5 23.0 1.0
CD1 B:PHE75 4.5 22.6 1.0
CG B:PHE80 4.5 9.6 1.0
O B:PHE75 4.6 17.5 1.0
CAI B:XDI301 4.8 37.1 1.0
CB B:CYS83 4.8 8.7 1.0
CA B:PHE75 4.8 14.9 1.0
N B:PHE80 5.0 6.7 1.0

Bromine binding site 7 out of 8 in 4jvm

Go back to Bromine Binding Sites List in 4jvm
Bromine binding site 7 out of 8 in the Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Brominated Flame Retardant Tbbpa (Tetrabromobisphenol A)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Brominated Flame Retardant Tbbpa (Tetrabromobisphenol A) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br301

b:39.3
occ:1.00
 BRAG B:XDI301 0.0 39.3 1.0
CAQ B:XDI301 1.9 20.7 1.0
CAK B:XDI301 2.8 24.1 1.0
CAN B:XDI301 2.9 18.2 1.0
NZ B:LYS105 3.1 13.7 1.0
OAD B:XDI301 3.1 10.5 1.0
OH B:TYR239 3.2 25.2 1.0
CZ B:TYR239 3.5 22.6 1.0
CE1 B:TYR239 3.8 26.1 1.0
CE1 B:PHE254 3.8 20.3 1.0
CZ B:PHE254 3.9 15.1 1.0
O B:HOH409 3.9 9.9 1.0
O B:HOH503 3.9 17.4 1.0
CAT B:XDI301 4.1 19.9 1.0
CE2 B:TYR239 4.2 16.0 1.0
CAR B:XDI301 4.2 23.3 1.0
CE B:LYS105 4.5 9.8 1.0
CAL B:XDI301 4.7 23.0 1.0
CD1 B:TYR239 4.7 17.1 1.0
O B:HOH411 4.7 7.7 1.0
O4P B:A3P302 4.8 9.8 1.0
CZ B:PHE141 4.8 15.2 1.0
CD1 B:PHE254 5.0 20.1 1.0
OG1 B:THR51 5.0 9.8 1.0
CD2 B:TYR239 5.0 17.1 1.0

Bromine binding site 8 out of 8 in 4jvm

Go back to Bromine Binding Sites List in 4jvm
Bromine binding site 8 out of 8 in the Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Brominated Flame Retardant Tbbpa (Tetrabromobisphenol A)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Brominated Flame Retardant Tbbpa (Tetrabromobisphenol A) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br301

b:33.1
occ:1.00
 BRAH B:XDI301 0.0 33.1 1.0
CAR B:XDI301 1.9 23.3 1.0
CAN B:XDI301 2.8 18.2 1.0
OAD B:XDI301 2.8 10.5 1.0
CAL B:XDI301 3.0 23.0 1.0
CD2 B:HIS107 3.5 6.0 1.0
NE2 B:HIS107 3.6 7.4 1.0
OH B:TYR20 4.0 13.6 1.0
CE2 B:TYR20 4.0 19.1 1.0
CZ B:PHE80 4.0 10.3 1.0
CE2 B:PHE80 4.1 10.4 1.0
CAQ B:XDI301 4.1 20.7 1.0
CE2 B:TYR168 4.2 8.1 1.0
CE2 B:PHE141 4.3 16.8 1.0
CAT B:XDI301 4.3 19.9 1.0
O B:HOH411 4.5 7.7 1.0
CZ B:TYR20 4.5 14.6 1.0
CG B:PRO46 4.5 5.1 1.0
CB B:PRO46 4.5 4.9 1.0
CZ B:PHE141 4.6 15.2 1.0
CG B:HIS107 4.6 4.7 1.0
CAK B:XDI301 4.7 24.1 1.0
CE1 B:HIS107 4.8 4.3 1.0
CD2 B:TYR168 4.8 8.3 1.0
OH B:TYR168 5.0 7.5 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 21:40:48 2024

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