Iron in PDB 3dhg: Crystal Structure of Toluene 4-Monoxygenase Hydroxylase

The structure of Crystal Structure of Toluene 4-Monoxygenase Hydroxylase, PDB code: 3dhg 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)	49.45 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.822, 181.481, 89.917, 90.00, 107.62, 90.00
R / Rfree (%)	16.4 / 21.4

The structure of Crystal Structure of Toluene 4-Monoxygenase Hydroxylase also contains other interesting chemical elements:

Calcium

(Ca)

9 atoms

The binding sites of Iron atom in the Crystal Structure of Toluene 4-Monoxygenase Hydroxylase (pdb code 3dhg). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Toluene 4-Monoxygenase Hydroxylase, PDB code: 3dhg:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Toluene 4-Monoxygenase Hydroxylase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Toluene 4-Monoxygenase Hydroxylase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:20.6 occ:1.00 O A:HOH504 2.0 23.0 1.0 OE1 A:GLU104 2.0 20.8 1.0 OE1 A:GLU134 2.0 17.6 1.0 O A:HOH506 2.1 19.0 1.0 ND1 A:HIS137 2.3 17.4 1.0 O A:HOH505 2.7 31.8 1.0 CD A:GLU134 3.0 19.4 1.0 CD A:GLU104 3.1 22.4 1.0 CE1 A:HIS137 3.2 20.1 1.0 FE A:FE502 3.3 23.1 1.0 CG A:HIS137 3.3 19.0 1.0 OE2 A:GLU134 3.4 20.5 1.0 OE2 A:GLU104 3.5 22.2 1.0 CB A:HIS137 3.6 17.2 1.0 OE1 A:GLU231 4.0 37.7 1.0 NE2 A:HIS137 4.4 19.3 1.0 CG A:GLU104 4.4 20.5 1.0 CG A:GLU134 4.4 16.0 1.0 CD2 A:HIS137 4.4 14.9 1.0 OE2 A:GLU231 4.7 33.5 1.0 NE2 A:HIS234 4.7 22.8 1.0 CB A:GLU104 4.7 18.4 1.0 CA A:GLU134 4.7 15.8 1.0 CG2 A:ILE227 4.7 18.1 1.0 CD A:GLU231 4.8 31.6 1.0 CB A:GLU134 4.8 15.1 1.0 CE1 A:HIS234 4.9 17.7 1.0 O A:HOH1410 4.9 45.7 1.0 OE2 A:GLU197 4.9 25.2 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Toluene 4-Monoxygenase Hydroxylase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Toluene 4-Monoxygenase Hydroxylase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:23.1 occ:1.00 O A:HOH504 1.9 23.0 1.0 OE2 A:GLU197 2.0 25.2 1.0 OE2 A:GLU134 2.1 20.5 1.0 O A:HOH505 2.2 31.8 1.0 OE2 A:GLU231 2.2 33.5 1.0 NE2 A:HIS234 2.2 22.8 1.0 CD A:GLU197 3.0 21.9 1.0 CD A:GLU134 3.1 19.4 1.0 CD A:GLU231 3.1 31.6 1.0 CD2 A:HIS234 3.2 19.9 1.0 CE1 A:HIS234 3.2 17.7 1.0 FE A:FE501 3.3 20.6 1.0 OE1 A:GLU231 3.3 37.7 1.0 OE1 A:GLU134 3.3 17.6 1.0 CG A:GLU197 3.7 23.1 1.0 O A:HOH507 3.8 17.4 1.0 OE1 A:GLU197 3.8 24.1 1.0 ND1 A:HIS234 4.3 21.6 1.0 O A:HOH506 4.3 19.0 1.0 CG A:HIS234 4.3 20.3 1.0 CG A:GLU134 4.4 16.0 1.0 CG A:GLU231 4.5 26.6 1.0 CB A:GLU197 4.6 21.4 1.0 ND1 A:HIS137 4.8 17.4 1.0 OE1 A:GLU104 4.9 20.8 1.0 CE1 A:HIS137 5.0 20.1 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Toluene 4-Monoxygenase Hydroxylase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Toluene 4-Monoxygenase Hydroxylase within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe507 b:23.0 occ:1.00 OE2 D:GLU197 1.9 28.8 1.0 O D:HOH1349 2.0 20.6 1.0 NE2 D:HIS234 2.2 18.7 1.0 OE2 D:GLU231 2.2 27.3 1.0 OE2 D:GLU134 2.2 17.9 1.0 N1 D:AZI510 2.3 33.6 1.0 CD D:GLU197 3.0 26.0 1.0 CD2 D:HIS234 3.1 18.0 1.0 CD D:GLU231 3.1 29.1 1.0 CE1 D:HIS234 3.1 17.8 1.0 CD D:GLU134 3.1 16.0 1.0 FE D:FE508 3.2 18.9 1.0 OE1 D:GLU134 3.4 18.9 1.0 N2 D:AZI510 3.4 42.9 1.0 OE1 D:GLU231 3.4 33.2 1.0 O D:HOH1010 3.7 19.8 1.0 OE1 D:GLU197 3.8 30.3 1.0 CG D:GLU197 3.9 23.2 1.0 ND1 D:HIS234 4.3 16.4 1.0 CG D:HIS234 4.3 19.0 1.0 O D:HOH657 4.4 20.0 1.0 CG D:GLU231 4.5 22.1 1.0 CG D:GLU134 4.5 13.6 1.0 N3 D:AZI510 4.5 41.6 1.0 CB D:GLU197 4.6 19.9 1.0 ND1 D:HIS137 4.7 15.1 1.0 CE1 D:HIS137 4.9 15.3 1.0 OE1 D:GLU104 4.9 20.9 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Toluene 4-Monoxygenase Hydroxylase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Toluene 4-Monoxygenase Hydroxylase within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe508 b:18.9 occ:1.00 OE1 D:GLU134 2.1 18.9 1.0 OE1 D:GLU104 2.1 20.9 1.0 O D:HOH1349 2.1 20.6 1.0 ND1 D:HIS137 2.2 15.1 1.0 O D:HOH657 2.2 20.0 1.0 N1 D:AZI510 2.6 33.6 1.0 CD D:GLU104 3.1 19.2 1.0 CE1 D:HIS137 3.1 15.3 1.0 CD D:GLU134 3.1 16.0 1.0 FE D:FE507 3.2 23.0 1.0 CG D:HIS137 3.2 16.3 1.0 N2 D:AZI510 3.4 42.9 1.0 OE2 D:GLU104 3.4 17.8 1.0 OE2 D:GLU134 3.5 17.9 1.0 CB D:HIS137 3.6 15.0 1.0 OE1 D:GLU231 4.2 33.2 1.0 NE2 D:HIS137 4.3 18.1 1.0 N3 D:AZI510 4.3 41.6 1.0 CD2 D:HIS137 4.3 17.1 1.0 CG D:GLU104 4.5 15.9 1.0 CG D:GLU134 4.5 13.6 1.0 NE2 D:HIS234 4.5 18.7 1.0 OE2 D:GLU231 4.6 27.3 1.0 CA D:GLU134 4.7 14.1 1.0 CE1 D:HIS234 4.7 17.8 1.0 CG2 D:ILE227 4.7 17.5 1.0 CB D:GLU104 4.8 16.6 1.0 OE2 D:GLU197 4.8 28.8 1.0 CD D:GLU231 4.9 29.1 1.0 CB D:GLU134 4.9 14.1 1.0 O D:ASP133 5.0 14.4 1.0

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