Atomistry » Bromine » PDB 3r3x-3tv4 » 3rmk
Atomistry »
  Bromine »
    PDB 3r3x-3tv4 »
      3rmk »

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

Go back to Bromine Binding Sites List in 3rmk
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

Go back to Bromine Binding Sites List in 3rmk
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

Go back to Bromine Binding Sites List in 3rmk
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

Go back to Bromine Binding Sites List in 3rmk
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

Go back to Bromine Binding Sites List in 3rmk
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

Go back to Bromine Binding Sites List in 3rmk
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

Go back to Bromine Binding Sites List in 3rmk
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: Wed Jul 10 20:18:39 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy