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Bromine in PDB 3q3m: Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate

Protein crystallography data

The structure of Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate, PDB code: 3q3m was solved by J.F.Acheson, L.J.Bailey, B.G.Fox, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.09 / 1.75
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 100.044, 115.718, 181.282, 90.00, 90.00, 90.00
R / Rfree (%) 14.3 / 17.8

Other elements in 3q3m:

The structure of Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate also contains other interesting chemical elements:

Iron (Fe) 4 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate (pdb code 3q3m). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 7 binding sites of Bromine where determined in the Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate, PDB code: 3q3m:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7;

Bromine binding site 1 out of 7 in 3q3m

Go back to Bromine Binding Sites List in 3q3m
Bromine binding site 1 out of 7 in the Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br510

b:10.0
occ:0.40
 BR4 A:Z82510 0.0 10.0 0.4
C4 A:Z82510 1.9 16.4 0.8
C3 A:Z82510 2.8 16.7 0.8
C5 A:Z82510 2.9 16.7 0.8
CE2 A:PHE176 3.3 18.2 1.0
CZ A:PHE176 3.3 19.3 1.0
CD1 A:ILE100 3.4 22.7 1.0
O A:ILE100 3.6 9.3 1.0
O A:ALA99 3.6 13.4 1.0
OH A:TYR162 3.7 9.9 1.0
CA A:ILE100 3.7 9.8 1.0
CA A:GLY103 3.8 10.6 1.0
C A:GLY103 3.9 10.1 1.0
N A:GLU104 4.0 7.9 1.0
CD2 A:PHE176 4.1 15.3 1.0
CE1 A:PHE176 4.1 16.8 1.0
C A:ILE100 4.1 9.8 1.0
C6 A:Z82510 4.1 16.7 0.9
C2 A:Z82510 4.1 17.4 0.8
CG2 A:ILE100 4.3 9.0 1.0
CB A:ILE100 4.4 11.0 1.0
C A:ALA99 4.5 12.7 1.0
CG1 A:ILE100 4.5 18.2 1.0
O A:GLY103 4.6 8.3 1.0
N A:ILE100 4.6 9.4 1.0
N A:GLY103 4.6 9.7 1.0
C1 A:Z82510 4.6 18.8 0.9
CD1 A:PHE176 4.7 14.8 1.0
CG A:PHE176 4.7 13.6 1.0
CZ A:TYR162 4.8 9.3 1.0
CG A:GLU104 4.9 11.9 1.0
CA A:GLU104 5.0 9.2 1.0

Bromine binding site 2 out of 7 in 3q3m

Go back to Bromine Binding Sites List in 3q3m
Bromine binding site 2 out of 7 in the Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br328

b:32.6
occ:0.57
 BR4 B:Z82328 0.0 32.6 0.6
C4 B:Z82328 2.0 19.6 0.6
C5 B:Z82328 2.9 20.9 0.6
C3 B:Z82328 2.9 17.6 0.6
O B:LEU15 3.7 15.2 1.0
CD B:PRO22 3.7 13.9 1.0
O B:ALA16 3.8 26.1 1.0
O B:MET18 3.8 27.7 1.0
CG2 B:THR11 4.0 11.5 1.0
CG B:PRO22 4.1 14.6 1.0
C B:ALA16 4.1 26.6 1.0
C6 B:Z82328 4.2 20.2 0.6
C2 B:Z82328 4.2 18.1 0.6
CB B:MET18 4.3 23.9 1.0
O B:LYS20 4.3 24.5 1.0
CA B:ALA16 4.3 23.7 1.0
N B:MET18 4.4 28.6 1.0
C B:MET18 4.6 30.1 1.0
C B:LEU15 4.6 18.5 1.0
CA B:MET18 4.7 27.6 1.0
C1 B:Z82328 4.7 19.1 0.6
CB B:THR11 4.9 12.8 1.0
N B:PRO22 5.0 12.9 1.0
N B:ALA16 5.0 23.7 1.0
N B:GLU17 5.0 24.1 1.0

Bromine binding site 3 out of 7 in 3q3m

Go back to Bromine Binding Sites List in 3q3m
Bromine binding site 3 out of 7 in the Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br329

b:46.1
occ:0.62
 BR4 B:Z82329 0.0 46.1 0.6
C4 B:Z82329 1.9 27.6 0.6
C5 B:Z82329 2.8 25.0 0.6
C3 B:Z82329 2.9 26.9 0.6
ND1 B:HIS279 3.5 39.9 1.0
CE1 B:HIS279 3.6 44.2 1.0
O B:HIS279 3.7 28.4 1.0
NE2 B:HIS279 3.9 45.1 1.0
CG B:HIS279 3.9 36.2 1.0
CG2 B:ILE282 3.9 21.3 1.0
CB B:ILE282 4.0 19.6 1.0
CD2 B:HIS279 4.1 40.1 1.0
C6 B:Z82329 4.1 25.8 0.6
C2 B:Z82329 4.2 28.5 0.6
CA B:HIS279 4.2 26.8 1.0
N B:GLU283 4.2 24.5 1.0
C B:HIS279 4.4 26.0 1.0
CB B:GLU283 4.5 30.8 1.0
CA B:GLU283 4.6 28.1 1.0
CB B:HIS279 4.6 30.8 1.0
CD2 B:LEU273 4.6 24.9 1.0
C1 B:Z82329 4.7 27.4 0.6
C B:ILE282 4.7 23.6 1.0
CD1 B:LEU273 4.7 21.2 1.0
CD1 B:ILE282 4.9 21.4 1.0
CA B:ILE282 4.9 20.0 1.0

Bromine binding site 4 out of 7 in 3q3m

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Bromine binding site 4 out of 7 in the Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br104

b:20.9
occ:0.76
 BR4 E:Z82104 0.0 20.9 0.8
O A:HOH2069 1.9 4.5 0.6
C4 E:Z82104 2.0 13.0 0.8
C5 E:Z82104 2.9 14.2 0.8
C3 E:Z82104 2.9 13.5 0.8
OH A:TYR51 3.6 16.1 1.0
CD1 E:ILE95 3.8 19.7 1.0
CE1 A:TYR51 3.9 13.4 1.0
CZ A:TYR51 3.9 16.4 1.0
O E:MET74 4.0 11.2 1.0
N E:GLU78 4.0 8.8 1.0
O E:GLN75 4.1 10.1 1.0
C6 E:Z82104 4.2 13.0 0.8
C2 E:Z82104 4.2 14.3 0.8
CB E:LEU77 4.3 6.9 1.0
CA E:GLN75 4.4 12.9 1.0
CB E:GLU78 4.5 14.7 1.0
C E:GLN75 4.5 12.5 1.0
CA E:GLU78 4.5 11.8 1.0
C E:LEU77 4.7 9.7 1.0
C1 E:Z82104 4.8 15.5 0.8
CD1 A:TYR51 4.8 10.0 1.0
C E:MET74 4.8 9.5 1.0
NE2 E:GLN75 4.8 14.6 1.0
CE2 A:TYR51 4.8 13.0 1.0
CA E:LEU77 4.8 8.0 1.0
O E:HOH1709 4.8 26.6 1.0
N E:LEU77 4.8 7.2 1.0
CD2 E:LEU81 4.9 9.4 1.0
CG1 E:ILE95 4.9 17.2 1.0

Bromine binding site 5 out of 7 in 3q3m

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Bromine binding site 5 out of 7 in the Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br511

b:7.8
occ:0.38
 BR4 D:Z82511 0.0 7.8 0.4
C4 D:Z82511 1.9 21.6 0.8
C5 D:Z82511 2.8 20.3 0.8
C3 D:Z82511 2.9 20.6 0.9
CE2 D:PHE176 3.3 15.8 1.0
CZ D:PHE176 3.4 19.8 1.0
O D:ALA99 3.5 15.7 1.0
O D:ILE100 3.6 11.3 1.0
CD1 D:ILE100 3.6 19.3 1.0
OH D:TYR162 3.7 8.3 1.0
CA D:ILE100 3.7 7.7 1.0
CA D:GLY103 3.8 7.8 1.0
C D:GLY103 3.9 8.1 1.0
N D:GLU104 4.0 6.7 1.0
CD2 D:PHE176 4.0 16.1 1.0
C D:ILE100 4.1 10.8 1.0
C6 D:Z82511 4.1 18.0 0.9
C2 D:Z82511 4.1 20.1 0.9
CE1 D:PHE176 4.2 16.7 1.0
CG2 D:ILE100 4.3 13.5 1.0
CB D:ILE100 4.4 14.7 1.0
C D:ALA99 4.4 11.6 1.0
O D:GLY103 4.5 9.5 1.0
CG1 D:ILE100 4.5 17.7 1.0
N D:GLY103 4.6 7.2 1.0
N D:ILE100 4.6 8.8 1.0
C1 D:Z82511 4.6 20.8 0.8
CG D:PHE176 4.7 11.8 1.0
CD1 D:PHE176 4.8 13.4 1.0
CZ D:TYR162 4.8 8.4 1.0
CG D:GLU104 4.9 13.1 1.0
CA D:GLU104 4.9 6.5 1.0

Bromine binding site 6 out of 7 in 3q3m

Go back to Bromine Binding Sites List in 3q3m
Bromine binding site 6 out of 7 in the Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Br328

b:47.3
occ:0.55
 BR4 F:Z82328 0.0 47.3 0.6
C4 F:Z82328 1.9 28.3 0.6
C5 F:Z82328 2.9 29.7 0.6
C3 F:Z82328 2.9 27.7 0.6
ND1 F:HIS279 3.3 34.3 1.0
CE1 F:HIS279 3.5 35.6 1.0
O F:HIS279 3.7 22.8 1.0
CG2 F:ILE282 3.8 17.4 1.0
CB F:ILE282 4.0 19.1 1.0
CG F:HIS279 4.1 29.9 1.0
C6 F:Z82328 4.2 28.3 0.6
C2 F:Z82328 4.2 27.6 0.6
CA F:HIS279 4.2 21.0 1.0
N F:GLU283 4.2 17.5 1.0
NE2 F:HIS279 4.3 35.6 1.0
CD2 F:LEU273 4.4 25.0 1.0
C F:HIS279 4.4 21.9 1.0
CB F:GLU283 4.6 26.7 1.0
CD1 F:LEU273 4.6 23.2 1.0
CD2 F:HIS279 4.6 33.8 1.0
CB F:HIS279 4.7 25.0 1.0
CA F:GLU283 4.7 21.1 1.0
C1 F:Z82328 4.7 28.9 0.6
C F:ILE282 4.8 19.1 1.0
CD1 F:ILE282 4.8 19.0 1.0
CA F:ILE282 4.9 17.7 1.0
CG1 F:ILE282 5.0 17.1 1.0

Bromine binding site 7 out of 7 in 3q3m

Go back to Bromine Binding Sites List in 3q3m
Bromine binding site 7 out of 7 in the Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Br104

b:18.6
occ:0.79
 BR4 H:Z82104 0.0 18.6 0.8
C4 H:Z82104 1.9 10.1 0.8
O D:HOH2014 2.2 28.0 0.8
C3 H:Z82104 2.9 12.2 0.8
C5 H:Z82104 2.9 13.5 0.8
OH D:TYR51 3.5 17.1 1.0
CD1 H:ILE95 3.8 21.0 1.0
CZ D:TYR51 3.8 13.2 1.0
CE1 D:TYR51 3.8 10.8 1.0
O H:MET74 4.0 11.0 1.0
N H:GLU78 4.0 9.5 1.0
O H:GLN75 4.0 9.5 1.0
C6 H:Z82104 4.2 11.6 0.8
C2 H:Z82104 4.2 13.4 0.8
CB H:GLU78 4.4 14.8 1.0
CA H:GLN75 4.4 10.7 1.0
CB H:LEU77 4.4 11.2 1.0
C H:GLN75 4.5 9.3 1.0
CA H:GLU78 4.5 10.1 1.0
C H:LEU77 4.7 9.9 1.0
C1 H:Z82104 4.7 15.8 0.8
O H:HOH1438 4.7 26.8 1.0
CD1 D:TYR51 4.7 8.9 1.0
CE2 D:TYR51 4.7 13.1 1.0
NE2 H:GLN75 4.8 14.2 1.0
C H:MET74 4.8 9.5 1.0
CG1 H:ILE95 4.8 16.5 1.0
N H:LEU77 4.8 10.2 1.0
CA H:LEU77 4.9 10.5 1.0
CD2 H:LEU81 4.9 7.7 1.0

Reference:

L.J.Bailey, J.F.Acheson, J.G.Mccoy, N.L.Elsen, G.N.Phillips, B.G.Fox. Crystallographic Analysis of Active Site Contributions to Regiospecificity in the Diiron Enzyme Toluene 4-Monooxygenase. Biochemistry V. 51 1101 2012.
ISSN: ISSN 0006-2960
PubMed: 22264099
DOI: 10.1021/BI2018333
Page generated: Wed Jul 10 20:12:51 2024

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