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Bromine in PDB 3rmk: Toluene 4 Monooxygenase H with 4-Bromophenol

Protein crystallography data

The structure of Toluene 4 Monooxygenase H with 4-Bromophenol, PDB code: 3rmk was solved by L.J.Bailey, J.G.Mccoy, G.N.Phillips Jr., B.G.Fox, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.00 / 1.95
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 169.544, 176.771, 56.068, 90.00, 90.00, 90.00
R / Rfree (%) 15.7 / 19.6

Other elements in 3rmk:

The structure of Toluene 4 Monooxygenase H with 4-Bromophenol also contains other interesting chemical elements:

Iron (Fe) 4 atoms
Calcium (Ca) 16 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Toluene 4 Monooxygenase H with 4-Bromophenol (pdb code 3rmk). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 9 binding sites of Bromine where determined in the Toluene 4 Monooxygenase H with 4-Bromophenol, PDB code: 3rmk:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Bromine binding site 1 out of 9 in 3rmk

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Bromine binding site 1 out of 9 in the Toluene 4 Monooxygenase H with 4-Bromophenol


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 H with 4-Bromophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1912

b:25.6
occ:0.70
 BR4 A:BML1912 0.0 25.6 0.7
C4 A:BML1912 1.9 21.7 0.7
C3 A:BML1912 2.8 21.2 0.7
C5 A:BML1912 2.8 20.7 0.7
CZ A:PHE176 3.1 11.9 1.0
CE1 A:PHE176 3.4 11.1 1.0
CE2 A:PHE176 3.5 12.7 1.0
C A:GLY103 3.7 10.1 1.0
O A:GLY103 3.9 10.3 1.0
CA A:GLY103 3.9 9.8 1.0
N A:GLU104 4.0 9.9 1.0
CD1 A:PHE176 4.0 9.4 1.0
CD2 A:PHE176 4.1 10.8 1.0
C2 A:BML1912 4.1 21.3 0.7
C6 A:BML1912 4.1 20.6 0.7
CD1 A:ILE100 4.3 12.2 1.0
O A:ILE100 4.3 10.2 1.0
CE2 A:PHE196 4.3 13.7 1.0
CG A:PHE176 4.3 9.8 1.0
OH A:TYR162 4.5 11.8 1.0
C1 A:BML1912 4.6 20.3 0.7
CA A:GLU104 4.6 9.7 1.0
CD1 A:ILE180 4.7 9.1 1.0
CZ A:PHE196 4.8 14.3 1.0
CA A:ILE100 4.8 10.2 1.0
O A:ALA99 4.9 10.8 1.0
CG2 A:ILE100 4.9 10.4 1.0

Bromine binding site 2 out of 9 in 3rmk

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Bromine binding site 2 out of 9 in the Toluene 4 Monooxygenase H with 4-Bromophenol


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 H with 4-Bromophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br495

b:19.3
occ:0.70
 BR4 A:BML495 0.0 19.3 0.7
C4 A:BML495 1.9 18.6 0.7
C3 A:BML495 2.8 17.6 0.7
C5 A:BML495 2.9 17.3 0.7
CG1 A:VAL405 3.4 9.3 1.0
CB A:PRO403 3.6 11.5 1.0
CA A:GLY334 3.6 11.2 1.0
CG A:PRO403 3.8 11.8 1.0
O A:SER330 3.9 10.2 1.0
CE2 C:PHE14 3.9 11.4 1.0
CA A:TYR331 4.0 10.4 1.0
O A:TYR331 4.0 11.1 1.0
CD1 A:TYR331 4.1 10.0 1.0
CD A:PRO403 4.1 10.6 1.0
C2 A:BML495 4.1 17.7 0.7
C6 A:BML495 4.2 17.7 0.7
N A:GLY334 4.2 11.3 1.0
C A:GLY334 4.4 10.9 1.0
C A:TYR331 4.5 10.6 1.0
C A:SER330 4.5 10.0 1.0
CZ C:PHE14 4.6 11.2 1.0
N A:TYR331 4.6 10.0 1.0
N A:VAL335 4.6 10.8 1.0
CA A:PRO403 4.7 11.1 1.0
C1 A:BML495 4.7 17.5 0.7
CE1 A:TYR331 4.7 9.8 1.0
N A:PRO403 4.8 10.9 1.0
O A:PRO403 4.8 10.9 1.0
CD2 C:PHE14 4.9 10.1 1.0
CB A:VAL405 4.9 10.5 1.0
CG A:TYR331 4.9 11.3 1.0
C A:PRO403 4.9 11.3 1.0
CB A:TYR331 5.0 10.2 1.0

Bromine binding site 3 out of 9 in 3rmk

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Bromine binding site 3 out of 9 in the Toluene 4 Monooxygenase H with 4-Bromophenol


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 H with 4-Bromophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br496

b:30.5
occ:0.70
 BR4 A:BML496 0.0 30.5 0.7
C4 A:BML496 1.9 30.6 0.7
C5 A:BML496 2.8 30.6 0.7
C3 A:BML496 2.9 30.7 0.7
CE1 A:PHE196 3.7 13.8 1.0
N A:PHE269 3.8 10.1 1.0
CA A:PHE269 3.8 10.1 1.0
CD2 A:LEU268 3.9 12.6 1.0
CG A:LEU268 4.0 10.2 1.0
CZ A:PHE196 4.0 14.3 1.0
CD1 A:PHE269 4.0 14.2 1.0
CB A:LEU268 4.1 10.1 1.0
C6 A:BML496 4.2 31.3 0.7
C A:LEU268 4.2 10.2 1.0
C2 A:BML496 4.2 31.2 0.7
CB A:PHE269 4.2 10.6 1.0
O A:ALA265 4.4 10.1 1.0
O A:LEU268 4.5 10.2 1.0
CG A:PHE269 4.6 11.8 1.0
C1 A:BML496 4.7 31.6 0.7
CA A:LEU268 4.8 9.8 1.0
CD1 A:PHE196 4.9 14.5 1.0
CZ A:PHE176 5.0 11.9 1.0

Bromine binding site 4 out of 9 in 3rmk

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Bromine binding site 4 out of 9 in the Toluene 4 Monooxygenase H with 4-Bromophenol


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 H with 4-Bromophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br2056

b:37.6
occ:0.70
 BR4 A:BML2056 0.0 37.6 0.7
C4 A:BML2056 1.9 35.5 0.7
C5 A:BML2056 2.8 35.0 0.7
C3 A:BML2056 2.9 34.9 0.7
CD1 A:TRP338 3.7 10.2 1.0
O A:THR392 3.8 15.2 1.0
NE1 A:TRP338 3.8 9.3 1.0
CD1 A:LEU464 3.9 23.3 1.0
C6 A:BML2056 4.1 34.9 0.7
C2 A:BML2056 4.2 34.8 0.7
CG2 A:THR341 4.2 10.4 1.0
C A:THR392 4.4 14.9 1.0
CG A:LEU393 4.4 17.4 1.0
CA A:LEU393 4.5 13.9 1.0
C1 A:BML2056 4.7 35.0 0.7
N A:LEU393 4.7 14.3 1.0
CD1 A:LEU393 4.7 18.8 1.0
CB A:ALA467 4.9 14.1 1.0
CB A:LEU393 4.9 14.4 1.0
CG A:PRO390 5.0 16.0 1.0
CG A:TRP338 5.0 9.3 1.0

Bromine binding site 5 out of 9 in 3rmk

Go back to Bromine Binding Sites List in 3rmk
Bromine binding site 5 out of 9 in the Toluene 4 Monooxygenase H with 4-Bromophenol


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 H with 4-Bromophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1912

b:20.7
occ:0.70
 BR4 B:BML1912 0.0 20.7 0.7
C4 B:BML1912 1.9 16.6 0.7
C5 B:BML1912 2.9 16.4 0.7
C3 B:BML1912 2.9 15.6 0.7
CE A:MET3 3.5 28.3 1.0
CG A:MET3 3.6 19.4 1.0
SD A:MET3 4.0 26.7 1.0
CD2 B:PHE98 4.0 11.6 1.0
CZ B:TYR168 4.0 11.0 1.0
O A:HOH1405 4.0 35.9 1.0
OH B:TYR168 4.0 13.3 1.0
CA B:GLN95 4.2 10.6 1.0
C6 B:BML1912 4.2 14.9 0.7
C2 B:BML1912 4.2 14.7 0.7
CE2 B:TYR168 4.2 9.9 1.0
CG B:GLN95 4.3 13.5 1.0
CB B:PHE98 4.3 10.9 1.0
CB A:MET3 4.3 17.2 1.0
CB B:GLN95 4.4 11.2 1.0
CE1 B:TYR168 4.5 11.0 1.0
O B:GLN95 4.6 10.0 1.0
CG B:PHE98 4.7 10.9 1.0
C1 B:BML1912 4.7 14.7 0.7
CD2 B:TYR168 4.8 10.8 1.0
C B:GLN95 4.9 10.4 1.0
O A:HOH666 4.9 39.5 1.0
CE2 B:PHE98 4.9 12.0 1.0

Bromine binding site 6 out of 9 in 3rmk

Go back to Bromine Binding Sites List in 3rmk
Bromine binding site 6 out of 9 in the Toluene 4 Monooxygenase H with 4-Bromophenol


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 H with 4-Bromophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br1912

b:23.9
occ:0.70
 BR4 D:BML1912 0.0 23.9 0.7
C4 D:BML1912 1.9 20.2 0.7
C3 D:BML1912 2.8 19.0 0.7
C5 D:BML1912 2.8 19.2 0.7
CZ D:PHE176 3.3 11.9 1.0
CE1 D:PHE176 3.5 12.2 1.0
CE2 D:PHE176 3.5 12.7 1.0
C D:GLY103 3.7 8.9 1.0
CA D:GLY103 3.8 8.5 1.0
O D:GLY103 3.9 8.5 1.0
N D:GLU104 3.9 8.3 1.0
CD1 D:PHE176 4.0 12.8 1.0
CD2 D:PHE176 4.0 11.6 1.0
C2 D:BML1912 4.1 19.3 0.7
C6 D:BML1912 4.1 18.9 0.7
CD1 D:ILE100 4.2 14.2 1.0
CG D:PHE176 4.3 10.7 1.0
O D:ILE100 4.4 9.4 1.0
CE2 D:PHE196 4.4 16.1 1.0
OH D:TYR162 4.6 11.1 1.0
CA D:GLU104 4.6 8.9 1.0
CD1 D:ILE180 4.6 8.5 1.0
C1 D:BML1912 4.6 17.6 0.7
CZ D:PHE196 4.8 16.2 1.0
CA D:ILE100 4.9 9.9 1.0
O D:ALA99 4.9 9.6 1.0
CG D:GLU104 4.9 10.1 1.0
N D:GLY103 4.9 8.7 1.0
CG2 D:ILE100 4.9 10.3 1.0

Bromine binding site 7 out of 9 in 3rmk

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Bromine binding site 7 out of 9 in the Toluene 4 Monooxygenase H with 4-Bromophenol


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 H with 4-Bromophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br496

b:17.7
occ:0.70
 BR4 D:BML496 0.0 17.7 0.7
C4 D:BML496 1.9 15.6 0.7
C5 D:BML496 2.8 14.4 0.7
C3 D:BML496 2.9 14.2 0.7
CB D:PRO403 3.4 9.6 1.0
CG1 D:VAL405 3.5 9.9 1.0
CG D:PRO403 3.6 10.1 1.0
CA D:GLY334 3.7 9.5 1.0
CE2 F:PHE14 3.8 11.8 1.0
O D:SER330 3.9 8.2 1.0
CA D:TYR331 4.0 8.2 1.0
O D:TYR331 4.1 8.8 1.0
CD D:PRO403 4.1 9.1 1.0
CD1 D:TYR331 4.1 8.3 1.0
C6 D:BML496 4.1 14.5 0.7
C2 D:BML496 4.2 13.7 0.7
N D:GLY334 4.3 10.0 1.0
C D:GLY334 4.4 9.3 1.0
C D:TYR331 4.5 8.4 1.0
CZ F:PHE14 4.5 10.9 1.0
C D:SER330 4.5 8.3 1.0
CA D:PRO403 4.6 9.2 1.0
N D:TYR331 4.6 8.0 1.0
O D:PRO403 4.6 9.5 1.0
C1 D:BML496 4.7 13.9 0.7
N D:VAL335 4.7 9.0 1.0
N D:PRO403 4.7 9.0 1.0
CE1 D:TYR331 4.8 10.3 1.0
CD2 F:PHE14 4.8 9.8 1.0
C D:PRO403 4.8 9.4 1.0
CB D:VAL405 4.9 9.4 1.0
CG D:TYR331 5.0 8.7 1.0
CB D:TYR331 5.0 7.8 1.0

Bromine binding site 8 out of 9 in 3rmk

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Bromine binding site 8 out of 9 in the Toluene 4 Monooxygenase H with 4-Bromophenol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Toluene 4 Monooxygenase H with 4-Bromophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br497

b:26.8
occ:0.70
 BR4 D:BML497 0.0 26.8 0.7
C4 D:BML497 1.9 25.8 0.7
C3 D:BML497 2.8 26.6 0.7
C5 D:BML497 2.9 26.4 0.7
N D:PHE269 3.6 10.3 1.0
CE1 D:PHE196 3.7 17.3 1.0
CA D:PHE269 3.7 11.2 1.0
CD1 D:PHE269 3.8 14.2 1.0
CG D:LEU268 3.9 9.5 1.0
CD2 D:LEU268 3.9 8.2 1.0
CB D:PHE269 4.0 11.6 1.0
CB D:LEU268 4.1 9.1 1.0
C D:LEU268 4.1 9.7 1.0
C2 D:BML497 4.1 27.1 0.7
C6 D:BML497 4.2 26.3 0.7
O D:ALA265 4.2 8.0 1.0
CZ D:PHE196 4.2 16.2 1.0
CG D:PHE269 4.4 12.3 1.0
O D:LEU268 4.5 8.9 1.0
C1 D:BML497 4.6 26.6 0.7
CA D:LEU268 4.7 9.1 1.0
CD1 D:PHE196 4.8 14.7 1.0
CE1 D:PHE269 4.9 13.4 1.0
CZ D:PHE176 4.9 11.9 1.0

Bromine binding site 9 out of 9 in 3rmk

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Bromine binding site 9 out of 9 in the Toluene 4 Monooxygenase H with 4-Bromophenol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Toluene 4 Monooxygenase H with 4-Bromophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br498

b:33.3
occ:0.70
 BR4 D:BML498 0.0 33.3 0.7
C4 D:BML498 1.9 32.5 0.7
C5 D:BML498 2.9 32.7 0.7
C3 D:BML498 2.9 32.4 0.7
O D:THR392 3.7 14.5 1.0
CD1 D:TRP338 3.7 12.2 1.0
NE1 D:TRP338 3.8 10.8 1.0
CD1 D:LEU464 3.9 19.6 1.0
C6 D:BML498 4.2 33.1 0.7
C2 D:BML498 4.2 32.6 0.7
C D:THR392 4.3 14.9 1.0
CA D:LEU393 4.3 14.0 1.0
CG2 D:THR341 4.4 8.8 1.0
CG D:LEU393 4.4 16.4 1.0
N D:LEU393 4.5 14.5 1.0
C1 D:BML498 4.7 32.9 0.7
CB D:ALA467 4.8 14.5 1.0
CB D:LEU393 4.9 14.1 1.0
CD D:PRO394 4.9 13.2 1.0
CD1 D:LEU393 4.9 18.3 1.0
CG D:PRO390 4.9 16.8 1.0

Reference:

L.J.Bailey, J.F.Acheson, J.G.Mccoy, N.L.Elsen, G.N.Phillips Jr., 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: Sat Dec 12 02:15:14 2020

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