Iron in PDB 3q3m: Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate

The structure of Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate, PDB code: 3q3m was solved by J.F.Acheson, L.J.Bailey, B.G.Fox, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.09 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	100.044, 115.718, 181.282, 90.00, 90.00, 90.00
R / Rfree (%)	14.3 / 17.8

The structure of Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate also contains other interesting chemical elements:

Bromine

(Br)

7 atoms

The binding sites of Iron atom in the Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate (pdb code 3q3m). 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 Hd Complex with Inhibitor 4-Bromobenzoate, PDB code: 3q3m:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate


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 Hd Complex with Inhibitor 4-Bromobenzoate within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe870 b:12.1 occ:1.00 OE1 A:GLU134 2.1 9.8 1.0 OE2 A:GLU104 2.1 11.1 1.0 O A:HOH2158 2.1 10.6 1.0 O A:HOH2127 2.1 14.7 1.0 ND1 A:HIS137 2.2 7.6 1.0 O1 A:Z82510 2.7 20.0 1.0 CD A:GLU134 3.0 11.4 1.0 CD A:GLU104 3.1 12.3 1.0 CE1 A:HIS137 3.1 8.4 1.0 FE A:FE509 3.1 14.0 1.0 OE2 A:GLU134 3.3 13.8 1.0 CG A:HIS137 3.3 6.5 1.0 OE1 A:GLU104 3.4 11.8 1.0 C7 A:Z82510 3.5 20.4 0.9 CB A:HIS137 3.7 6.3 1.0 C2 A:Z82510 3.7 17.4 0.8 C1 A:Z82510 4.0 18.8 0.9 O A:HOH2129 4.1 16.9 1.0 OE2 A:GLU231 4.2 25.8 1.0 NE2 A:HIS137 4.3 9.3 1.0 O2 A:Z82510 4.3 20.6 0.6 CD2 A:HIS137 4.4 8.1 1.0 CG A:GLU104 4.4 11.9 1.0 CG A:GLU134 4.5 7.3 1.0 CG2 A:ILE227 4.5 10.1 1.0 CE1 A:HIS234 4.7 13.3 1.0 CA A:GLU134 4.7 6.9 1.0 NE2 A:HIS234 4.7 10.3 1.0 CB A:GLU104 4.7 10.2 1.0 C3 A:Z82510 4.8 16.7 0.8 CB A:GLU134 4.9 5.8 1.0

Iron binding site 2 out of 4 in the Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate


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 Hd Complex with Inhibitor 4-Bromobenzoate within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe509 b:14.0 occ:1.00 O A:HOH2158 1.9 10.6 1.0 OE2 A:GLU134 2.0 13.8 1.0 NE2 A:HIS234 2.2 10.3 1.0 OE1 A:GLU197 2.2 19.2 1.0 O1 A:Z82510 2.3 20.0 1.0 OE2 A:GLU231 2.3 25.8 1.0 CD A:GLU231 2.9 25.2 1.0 C7 A:Z82510 3.0 20.4 0.9 CE1 A:HIS234 3.0 13.3 1.0 O2 A:Z82510 3.0 20.6 0.6 CD A:GLU134 3.0 11.4 1.0 OE1 A:GLU231 3.1 28.8 1.0 FE A:FE870 3.1 12.1 1.0 CD A:GLU197 3.3 20.6 0.5 OE1 A:GLU134 3.3 9.8 1.0 CD2 A:HIS234 3.3 10.3 1.0 O A:HOH2128 3.6 16.3 1.0 CG A:GLU197 4.1 15.6 1.0 OE2 A:GLU197 4.1 22.5 0.3 ND1 A:HIS234 4.2 9.0 1.0 CG A:GLU231 4.2 15.0 1.0 O A:HOH2127 4.3 14.7 1.0 C1 A:Z82510 4.3 18.8 0.9 CG A:HIS234 4.4 7.5 1.0 O A:HOH2129 4.4 16.9 1.0 CG A:GLU134 4.4 7.3 1.0 CB A:GLU231 4.5 9.5 1.0 ND1 A:HIS137 4.6 7.6 1.0 CA A:GLU231 4.6 11.6 1.0 CE1 A:HIS137 4.7 8.4 1.0 C2 A:Z82510 4.9 17.4 0.8 OE2 A:GLU104 4.9 11.1 1.0

Iron binding site 3 out of 4 in the Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate


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 Hd Complex with Inhibitor 4-Bromobenzoate within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe509 b:10.8 occ:1.00 OE2 D:GLU104 2.0 11.3 1.0 O D:HOH521 2.0 11.5 1.0 O D:HOH581 2.1 12.0 1.0 OE1 D:GLU134 2.1 10.6 1.0 ND1 D:HIS137 2.2 7.7 1.0 O1 D:Z82511 2.7 21.2 0.9 CD D:GLU104 3.0 12.0 1.0 CE1 D:HIS137 3.1 8.1 1.0 CD D:GLU134 3.1 10.2 1.0 FE D:FE510 3.2 13.8 1.0 CG D:HIS137 3.2 5.4 1.0 OE2 D:GLU134 3.4 10.4 1.0 OE1 D:GLU104 3.4 11.7 1.0 C7 D:Z82511 3.5 22.2 0.8 CB D:HIS137 3.6 5.2 1.0 C2 D:Z82511 3.8 20.1 0.9 C1 D:Z82511 4.0 20.8 0.8 O D:HOH642 4.1 19.9 1.0 OE2 D:GLU231 4.2 22.5 1.0 NE2 D:HIS137 4.2 7.5 1.0 O2 D:Z82511 4.3 25.6 0.7 CD2 D:HIS137 4.3 8.9 1.0 CG D:GLU104 4.4 13.1 1.0 CG2 D:ILE227 4.5 5.8 1.0 CG D:GLU134 4.5 4.3 1.0 CE1 D:HIS234 4.7 10.5 1.0 NE2 D:HIS234 4.7 8.9 1.0 CB D:GLU104 4.7 8.8 1.0 CA D:GLU134 4.7 8.1 1.0 C3 D:Z82511 4.8 20.6 0.9 CB D:GLU134 4.9 5.6 1.0

Iron binding site 4 out of 4 in the Toluene 4 Monooxygenase Hd Complex with Inhibitor 4-Bromobenzoate


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 Hd Complex with Inhibitor 4-Bromobenzoate within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe510 b:13.8 occ:1.00 O D:HOH521 1.9 11.5 1.0 OE2 D:GLU134 2.1 10.4 1.0 NE2 D:HIS234 2.2 8.9 1.0 OE2 D:GLU231 2.3 22.5 1.0 OE2 D:GLU197 2.3 21.2 1.0 O1 D:Z82511 2.3 21.2 0.9 CD D:GLU231 2.8 23.9 1.0 O2 D:Z82511 2.9 25.6 0.7 OE1 D:GLU231 2.9 30.6 1.0 C7 D:Z82511 3.0 22.2 0.8 CD D:GLU134 3.1 10.2 1.0 CE1 D:HIS234 3.1 10.5 1.0 FE D:FE509 3.2 10.8 1.0 CD2 D:HIS234 3.3 9.0 1.0 OE1 D:GLU134 3.3 10.6 1.0 CD D:GLU197 3.3 20.6 0.4 O D:HOH688 3.6 14.8 1.0 CG D:GLU197 4.1 18.8 1.0 CG D:GLU231 4.1 12.7 1.0 O D:HOH581 4.2 12.0 1.0 OE1 D:GLU197 4.2 22.5 0.3 ND1 D:HIS234 4.2 6.2 1.0 O D:HOH642 4.3 19.9 1.0 C1 D:Z82511 4.4 20.8 0.8 CG D:HIS234 4.4 6.7 1.0 CB D:GLU231 4.4 9.3 1.0 CG D:GLU134 4.4 4.3 1.0 ND1 D:HIS137 4.5 7.7 1.0 CA D:GLU231 4.6 9.0 1.0 CE1 D:HIS137 4.6 8.1 1.0 C2 D:Z82511 4.9 20.1 0.9 OE2 D:GLU104 4.9 11.3 1.0

L.J.Bailey, J.F.Acheson, J.G.Mccoy, N.L.Elsen, G.N.Phillips, 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