Iron in PDB 3q3n: Toluene 4 Monooxygenase Hd Complex with P-Nitrophenol

The structure of Toluene 4 Monooxygenase Hd Complex with P-Nitrophenol, PDB code: 3q3n 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)	29.15 / 1.84
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	98.303, 116.016, 181.044, 90.00, 90.00, 90.00
R / Rfree (%)	15.1 / 18.8

The binding sites of Iron atom in the Toluene 4 Monooxygenase Hd Complex with P-Nitrophenol (pdb code 3q3n). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Toluene 4 Monooxygenase Hd Complex with P-Nitrophenol, PDB code: 3q3n:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Toluene 4 Monooxygenase Hd Complex with P-Nitrophenol


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 P-Nitrophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe509 b:18.6 occ:1.00 OH A:NPO511 2.0 43.2 1.0 O A:HOH834 2.1 18.9 1.0 OE2 A:GLU231 2.1 21.3 1.0 OE2 A:GLU197 2.2 24.7 1.0 OE2 A:GLU134 2.2 16.1 1.0 NE2 A:HIS234 2.3 13.2 1.0 CD A:GLU197 3.1 19.8 1.0 CE1 A:HIS234 3.1 16.2 1.0 CD A:GLU231 3.1 23.7 1.0 CD A:GLU134 3.2 16.8 1.0 FE A:FE510 3.2 17.1 1.0 C4 A:NPO511 3.3 38.5 1.0 CD2 A:HIS234 3.4 18.1 1.0 OE1 A:GLU134 3.5 13.6 1.0 OE1 A:GLU231 3.6 23.4 1.0 O A:HOH663 3.7 18.8 1.0 CG A:GLU197 3.8 18.8 1.0 C5 A:NPO511 3.9 39.5 1.0 OE1 A:GLU197 3.9 30.4 1.0 ND1 A:HIS234 4.3 14.2 1.0 O A:HOH833 4.3 16.6 1.0 CG A:GLU231 4.3 17.9 1.0 C3 A:NPO511 4.4 40.9 1.0 CG A:HIS234 4.5 16.1 1.0 CB A:GLU231 4.5 16.1 1.0 CA A:GLU231 4.5 15.0 1.0 CG A:GLU134 4.5 14.2 1.0 O A:HOH576 4.5 22.3 1.0 ND1 A:HIS137 4.6 17.3 1.0 CB A:GLU197 4.7 18.6 1.0 CE1 A:HIS137 4.7 13.2 1.0 OE2 A:GLU104 4.9 19.1 1.0

Iron binding site 2 out of 2 in the Toluene 4 Monooxygenase Hd Complex with P-Nitrophenol


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 P-Nitrophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe510 b:17.1 occ:1.00 OE2 A:GLU104 2.1 19.1 1.0 O A:HOH833 2.1 16.6 1.0 OE1 A:GLU134 2.1 13.6 1.0 O A:HOH834 2.1 18.9 1.0 ND1 A:HIS137 2.2 17.3 1.0 OH A:NPO511 2.6 43.2 1.0 C4 A:NPO511 3.0 38.5 1.0 CD A:GLU104 3.0 16.7 1.0 CE1 A:HIS137 3.1 13.2 1.0 CD A:GLU134 3.1 16.8 1.0 FE A:FE509 3.2 18.6 1.0 CG A:HIS137 3.2 15.4 1.0 OE2 A:GLU134 3.3 16.1 1.0 OE1 A:GLU104 3.4 18.9 1.0 C3 A:NPO511 3.4 40.9 1.0 CB A:HIS137 3.6 14.4 1.0 C5 A:NPO511 3.8 39.5 1.0 O A:HOH576 4.1 22.3 1.0 NE2 A:HIS137 4.2 16.9 1.0 CD2 A:HIS137 4.3 18.4 1.0 CG A:GLU104 4.4 19.2 1.0 C2 A:NPO511 4.5 32.2 1.0 CG A:GLU134 4.5 14.2 1.0 OE2 A:GLU231 4.5 21.3 1.0 CG2 A:ILE227 4.6 14.5 1.0 CE1 A:HIS234 4.6 16.2 1.0 CA A:GLU134 4.7 14.5 1.0 CB A:GLU104 4.7 17.8 1.0 NE2 A:HIS234 4.7 13.2 1.0 C6 A:NPO511 4.8 34.6 1.0 CB A:GLU134 4.9 13.4 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