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Bromine in PDB 3dhh: Crystal Structure of Resting State Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein

Protein crystallography data

The structure of Crystal Structure of Resting State Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein, PDB code: 3dhh 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) 91.29 / 1.94
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 100.418, 115.613, 182.403, 90.00, 90.00, 90.00
R / Rfree (%) 15.7 / 20.2

Other elements in 3dhh:

The structure of Crystal Structure of Resting State Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein also contains other interesting chemical elements:

Iron (Fe) 2 atoms
Chlorine (Cl) 1 atom

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Resting State Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein (pdb code 3dhh). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 5 binding sites of Bromine where determined in the Crystal Structure of Resting State Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein, PDB code: 3dhh:
Jump to Bromine binding site number: 1; 2; 3; 4; 5;

Bromine binding site 1 out of 5 in 3dhh

Go back to Bromine Binding Sites List in 3dhh
Bromine binding site 1 out of 5 in the Crystal Structure of Resting State Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein


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 Resting State Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br503

b:25.4
occ:0.50
 BR4 A:BML503 0.0 25.4 0.5
C4 A:BML503 1.9 23.3 0.5
C3 A:BML503 2.8 23.9 0.5
C5 A:BML503 2.9 23.1 0.5
CG1 A:VAL405 3.5 18.1 1.0
CA A:GLY334 3.5 20.6 1.0
CB A:PRO403 3.5 22.4 1.0
CG A:PRO403 3.8 21.5 1.0
O A:SER330 3.9 18.4 1.0
CE1 C:PHE14 3.9 22.6 1.0
CD A:PRO403 4.0 21.6 1.0
CA A:TYR331 4.0 18.5 1.0
CD1 A:TYR331 4.1 19.7 1.0
N A:GLY334 4.1 21.0 1.0
C2 A:BML503 4.1 22.9 0.5
C6 A:BML503 4.2 23.5 0.5
O A:TYR331 4.2 17.8 1.0
C A:GLY334 4.3 20.3 1.0
C A:TYR331 4.5 18.3 1.0
N A:VAL335 4.5 19.3 1.0
C A:SER330 4.5 18.9 1.0
CZ C:PHE14 4.6 24.3 1.0
N A:TYR331 4.6 18.6 1.0
CA A:PRO403 4.6 21.1 1.0
C1 A:BML503 4.7 23.6 0.5
N A:PRO403 4.7 20.9 1.0
O A:PRO403 4.7 20.2 1.0
CE1 A:TYR331 4.8 19.4 1.0
C A:PRO403 4.9 21.5 1.0
CB A:VAL405 4.9 19.9 1.0
CD1 C:PHE14 5.0 22.9 1.0
CB A:TYR331 5.0 18.8 1.0
CG A:TYR331 5.0 19.8 1.0

Bromine binding site 2 out of 5 in 3dhh

Go back to Bromine Binding Sites List in 3dhh
Bromine binding site 2 out of 5 in the Crystal Structure of Resting State Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein


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 Resting State Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br504

b:51.1
occ:0.75
 BR4 A:BML504 0.0 51.1 0.8
C4 A:BML504 1.9 49.3 0.8
C5 A:BML504 2.9 49.4 0.8
C3 A:BML504 2.9 49.1 0.8
CD2 A:LEU393 3.5 28.3 0.5
CD1 A:TRP338 3.7 22.4 1.0
CD1 A:LEU464 3.8 28.7 1.0
O A:THR392 3.8 25.4 1.0
NE1 A:TRP338 3.8 22.8 1.0
BR4 A:BML507 3.9 39.2 0.5
C6 A:BML504 4.2 49.6 0.8
C2 A:BML504 4.2 49.3 0.8
CG A:LEU393 4.2 24.5 0.5
CA A:LEU393 4.3 23.8 0.5
CA A:LEU393 4.3 24.2 0.5
C A:THR392 4.3 24.8 1.0
CG A:LEU393 4.4 26.4 0.5
CG2 A:THR341 4.5 20.5 1.0
N A:LEU393 4.6 24.2 1.0
C1 A:BML504 4.7 49.6 0.8
CD1 A:LEU393 4.7 23.8 0.5
CB A:LEU393 4.8 23.4 0.5
CB A:LEU393 4.8 24.2 0.5
CD A:PRO394 4.9 23.5 1.0
CG A:PRO390 5.0 26.1 1.0
CG A:TRP338 5.0 22.8 1.0

Bromine binding site 3 out of 5 in 3dhh

Go back to Bromine Binding Sites List in 3dhh
Bromine binding site 3 out of 5 in the Crystal Structure of Resting State Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein


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 Resting State Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br507

b:39.2
occ:0.50
 BR4 A:BML507 0.0 39.2 0.5
C4 A:BML507 1.9 36.7 0.5
C5 A:BML507 2.8 37.1 0.5
C3 A:BML507 2.9 37.3 1.0
CD2 A:LEU393 3.0 28.3 0.5
CD A:PRO394 3.9 23.5 1.0
BR4 A:BML504 3.9 51.1 0.8
CD2 A:LEU393 4.1 22.9 0.5
C6 A:BML507 4.1 37.5 0.5
C2 A:BML507 4.2 36.9 0.5
CG A:LEU393 4.2 24.5 0.5
CG A:LEU393 4.3 26.4 0.5
CG A:PRO394 4.4 23.7 1.0
CB A:LEU393 4.6 23.4 0.5
C1 A:BML507 4.6 37.2 0.5
CB A:LEU393 4.6 24.2 0.5
CG2 A:ILE450 4.7 27.4 1.0
CG2 A:THR341 4.8 20.5 1.0
CA A:LEU393 4.9 23.8 0.5
CA A:LEU393 4.9 24.2 0.5
CE A:MET471 4.9 33.3 1.0
CD1 A:TRP338 5.0 22.4 1.0
CG1 A:ILE450 5.0 29.3 1.0

Bromine binding site 4 out of 5 in 3dhh

Go back to Bromine Binding Sites List in 3dhh
Bromine binding site 4 out of 5 in the Crystal Structure of Resting State Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein


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 Resting State Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br508

b:62.8
occ:1.00
 BR4 B:BML508 0.0 62.8 1.0
C4 B:BML508 1.9 61.3 1.0
SD A:MET3 2.8 33.4 1.0
C5 B:BML508 2.8 61.5 1.0
C3 B:BML508 3.0 59.9 1.0
CE A:MET3 3.4 35.1 1.0
OH B:TYR168 3.6 19.3 1.0
CZ B:TYR168 3.7 18.1 1.0
CB B:GLN95 3.9 24.2 1.0
CG A:MET3 3.9 27.7 1.0
CE1 B:TYR168 4.0 19.6 1.0
CD1 B:PHE98 4.0 21.0 1.0
O A:HOH770 4.0 31.1 1.0
CA B:GLN95 4.1 23.4 1.0
C6 B:BML508 4.2 61.5 1.0
CB B:PHE98 4.2 18.6 1.0
CB A:MET3 4.2 25.8 1.0
C2 B:BML508 4.3 59.6 1.0
CE2 B:TYR168 4.3 18.6 1.0
O B:GLN95 4.3 21.7 1.0
CG B:PHE98 4.6 18.5 1.0
C B:GLN95 4.7 21.9 1.0
C1 B:BML508 4.7 61.0 1.0
OE1 B:GLN95 4.7 45.5 1.0
CD1 B:TYR168 4.8 20.5 1.0
O B:HOH397 4.9 21.9 1.0
CA A:MET3 4.9 24.6 1.0
CD2 B:TYR168 5.0 17.8 1.0

Bromine binding site 5 out of 5 in 3dhh

Go back to Bromine Binding Sites List in 3dhh
Bromine binding site 5 out of 5 in the Crystal Structure of Resting State Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein


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 Resting State Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br507

b:37.7
occ:0.75
 BR4 E:BML507 0.0 37.7 0.8
C4 E:BML507 1.9 35.5 0.8
C3 E:BML507 2.8 34.2 0.8
C5 E:BML507 2.9 33.6 0.8
OH A:TYR51 3.3 21.9 1.0
CD1 E:ILE95 3.5 23.5 0.5
CZ A:TYR51 3.8 21.7 1.0
N E:GLU78 3.8 19.0 1.0
CD2 E:LEU81 3.9 20.0 1.0
CD1 E:ILE95 3.9 18.9 0.5
CB E:LEU77 4.0 18.6 1.0
CE2 A:TYR51 4.1 21.1 1.0
C2 E:BML507 4.1 36.1 0.8
C6 E:BML507 4.2 35.6 0.8
CA E:GLU78 4.3 19.6 1.0
C E:LEU77 4.4 18.8 1.0
CB E:GLU78 4.5 20.6 1.0
O E:MET74 4.5 20.7 1.0
CG E:LEU77 4.6 19.4 1.0
CE1 A:TYR51 4.6 17.9 1.0
CD2 E:LEU77 4.6 20.6 1.0
C1 E:BML507 4.7 36.3 0.8
CA E:LEU77 4.7 18.4 1.0
CG1 E:ILE95 4.7 20.3 0.5
O E:GLN75 4.7 22.8 1.0
CB E:LEU81 5.0 20.0 1.0

Reference:

L.J.Bailey, J.G.Mccoy, G.N.Phillips Jr., B.G.Fox. Structural Consequences of Effector Protein Complex Formation in A Diiron Hydroxylase. Proc.Natl.Acad.Sci.Usa V. 105 19194 2008.
ISSN: ISSN 0027-8424
PubMed: 19033467
DOI: 10.1073/PNAS.0807948105
Page generated: Mon Jul 7 05:09:09 2025

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