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

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

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

Bromine	(Br)	9 atoms
Calcium	(Ca)	16 atoms

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

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Toluene 4 Monooxygenase H with 4-Bromophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1 b:11.9 occ:1.00 O A:HOH738 1.9 12.9 1.0 OE1 A:GLU104 2.0 11.4 1.0 OE1 A:GLU134 2.1 10.8 1.0 O A:HOH739 2.2 12.3 1.0 ND1 A:HIS137 2.3 7.5 1.0 O1 A:BML1912 2.7 19.8 0.7 CD A:GLU104 3.0 12.0 1.0 CD A:GLU134 3.1 10.0 1.0 FE A:FE494 3.1 12.5 1.0 CE1 A:HIS137 3.2 8.2 1.0 C1 A:BML1912 3.2 20.3 0.7 OE2 A:GLU134 3.3 11.7 1.0 CG A:HIS137 3.3 7.8 1.0 OE2 A:GLU104 3.3 11.7 1.0 CB A:HIS137 3.6 6.7 1.0 C6 A:BML1912 3.8 20.6 0.7 C2 A:BML1912 4.0 21.3 0.7 OE1 A:GLU231 4.0 22.3 1.0 O A:HOH519 4.1 43.0 1.0 NE2 A:HIS137 4.4 8.6 1.0 CG A:GLU104 4.4 11.8 1.0 CD2 A:HIS137 4.4 7.3 1.0 CG A:GLU134 4.5 8.3 1.0 NE2 A:HIS234 4.5 9.7 1.0 OE2 A:GLU231 4.6 19.6 1.0 CE1 A:HIS234 4.6 11.4 1.0 CG2 A:ILE227 4.7 9.8 1.0 CA A:GLU134 4.7 8.0 1.0 CB A:GLU104 4.7 10.1 1.0 CD A:GLU231 4.7 20.3 1.0 OE2 A:GLU197 4.7 15.3 1.0 C5 A:BML1912 4.8 20.7 0.7 CB A:GLU134 4.9 7.5 1.0 O A:ASP133 5.0 8.5 1.0 C3 A:BML1912 5.0 21.2 0.7

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Toluene 4 Monooxygenase H with 4-Bromophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe494 b:12.5 occ:1.00 OE2 A:GLU197 1.9 15.3 1.0 O1 A:BML1912 2.0 19.8 0.7 O A:HOH738 2.0 12.9 1.0 OE2 A:GLU134 2.0 11.7 1.0 NE2 A:HIS234 2.1 9.7 1.0 OE2 A:GLU231 2.3 19.6 1.0 CD A:GLU197 3.0 13.1 1.0 CE1 A:HIS234 3.0 11.4 1.0 CD A:GLU134 3.0 10.0 1.0 FE A:FE1 3.1 11.9 1.0 CD2 A:HIS234 3.1 10.8 1.0 CD A:GLU231 3.1 20.3 1.0 C1 A:BML1912 3.2 20.3 0.7 OE1 A:GLU231 3.4 22.3 1.0 OE1 A:GLU134 3.4 10.8 1.0 C2 A:BML1912 3.7 21.3 0.7 CG A:GLU197 3.8 12.7 1.0 OE1 A:GLU197 3.8 15.9 1.0 O A:HOH499 3.9 12.9 1.0 O A:HOH519 4.0 43.0 1.0 ND1 A:HIS234 4.1 8.4 1.0 O A:HOH739 4.2 12.3 1.0 CG A:HIS234 4.2 10.3 1.0 C6 A:BML1912 4.3 20.6 0.7 CG A:GLU134 4.4 8.3 1.0 CG A:GLU231 4.5 15.1 1.0 CB A:GLU197 4.7 10.6 1.0 ND1 A:HIS137 4.7 7.5 1.0 OE1 A:GLU104 4.7 11.4 1.0 CE1 A:HIS137 4.9 8.2 1.0

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Toluene 4 Monooxygenase H with 4-Bromophenol within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe494 b:12.0 occ:1.00 O D:HOH724 1.9 14.3 1.0 OE2 D:GLU197 2.0 15.7 1.0 O1 D:BML1912 2.0 18.1 0.7 OE2 D:GLU134 2.1 10.0 1.0 NE2 D:HIS234 2.1 11.4 1.0 OE2 D:GLU231 2.2 19.3 1.0 CD D:GLU197 3.0 14.2 1.0 CE1 D:HIS234 3.1 11.0 1.0 CD D:GLU231 3.1 18.7 1.0 CD D:GLU134 3.1 8.9 1.0 CD2 D:HIS234 3.1 10.6 1.0 FE D:FE495 3.2 11.1 1.0 C1 D:BML1912 3.2 17.6 0.7 OE1 D:GLU231 3.4 21.4 1.0 OE1 D:GLU134 3.5 9.7 1.0 C6 D:BML1912 3.7 18.9 0.7 O D:HOH499 3.8 11.5 1.0 CG D:GLU197 3.8 11.3 1.0 OE1 D:GLU197 3.9 15.3 1.0 ND1 D:HIS234 4.2 11.5 1.0 O D:HOH723 4.2 14.7 1.0 CG D:HIS234 4.2 10.7 1.0 C2 D:BML1912 4.4 19.3 0.7 CG D:GLU134 4.4 7.9 1.0 CG D:GLU231 4.5 16.1 1.0 CB D:GLU197 4.6 11.0 1.0 ND1 D:HIS137 4.7 5.6 1.0 OE1 D:GLU104 4.8 10.7 1.0 CE1 D:HIS137 4.9 6.1 1.0

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Toluene 4 Monooxygenase H with 4-Bromophenol within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe495 b:11.1 occ:1.00 O D:HOH724 2.0 14.3 1.0 OE1 D:GLU104 2.1 10.7 1.0 OE1 D:GLU134 2.1 9.7 1.0 ND1 D:HIS137 2.2 5.6 1.0 O D:HOH723 2.2 14.7 1.0 O1 D:BML1912 2.5 18.1 0.7 CD D:GLU134 3.0 8.9 1.0 CD D:GLU104 3.1 10.4 1.0 C1 D:BML1912 3.1 17.6 0.7 CE1 D:HIS137 3.1 6.1 1.0 FE D:FE494 3.2 12.0 1.0 OE2 D:GLU134 3.3 10.0 1.0 CG D:HIS137 3.3 7.5 1.0 OE2 D:GLU104 3.4 11.3 1.0 CB D:HIS137 3.6 6.6 1.0 C2 D:BML1912 3.7 19.3 0.7 C6 D:BML1912 3.9 18.9 0.7 OE1 D:GLU231 4.1 21.4 1.0 NE2 D:HIS137 4.3 6.2 1.0 CD2 D:HIS137 4.4 5.8 1.0 CG D:GLU134 4.4 7.9 1.0 CG D:GLU104 4.4 10.1 1.0 OE2 D:GLU231 4.5 19.3 1.0 NE2 D:HIS234 4.6 11.4 1.0 CA D:GLU134 4.6 7.4 1.0 CE1 D:HIS234 4.7 11.0 1.0 CG2 D:ILE227 4.7 10.2 1.0 CD D:GLU231 4.7 18.7 1.0 CB D:GLU104 4.7 8.9 1.0 C3 D:BML1912 4.8 19.0 0.7 OE2 D:GLU197 4.8 15.7 1.0 CB D:GLU134 4.8 7.3 1.0 C5 D:BML1912 4.9 19.2 0.7

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