Iron in PDB 3q3o: Toluene 4 Monooxygenase Hd Complex with Phenol

The structure of Toluene 4 Monooxygenase Hd Complex with Phenol, PDB code: 3q3o 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)	31.66 / 1.95
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	98.698, 116.393, 180.789, 90.00, 90.00, 90.00
R / Rfree (%)	15 / 19.2

The binding sites of Iron atom in the Toluene 4 Monooxygenase Hd Complex with Phenol (pdb code 3q3o). 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 Phenol, PDB code: 3q3o:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Toluene 4 Monooxygenase Hd Complex with Phenol


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 Phenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:22.9 occ:1.00 OE2 A:GLU104 2.1 24.8 1.0 O A:HOH522 2.1 20.7 1.0 O A:HOH511 2.1 21.9 1.0 OE1 A:GLU134 2.1 20.3 1.0 ND1 A:HIS137 2.2 21.1 1.0 O1 A:IPH503 2.7 42.4 1.0 CD A:GLU104 3.0 23.7 1.0 CE1 A:HIS137 3.1 21.1 1.0 CD A:GLU134 3.1 19.6 1.0 FE A:FE502 3.2 25.0 1.0 C1 A:IPH503 3.3 42.0 1.0 CG A:HIS137 3.3 16.2 1.0 OE1 A:GLU104 3.3 23.1 1.0 OE2 A:GLU134 3.4 22.9 1.0 C2 A:IPH503 3.6 40.1 1.0 CB A:HIS137 3.7 16.7 1.0 O A:HOH548 4.1 24.5 1.0 C6 A:IPH503 4.2 42.7 1.0 NE2 A:HIS137 4.2 21.2 1.0 CD2 A:HIS137 4.3 22.4 1.0 CG A:GLU104 4.4 25.9 1.0 CG A:GLU134 4.5 19.9 1.0 CG2 A:ILE227 4.6 18.6 1.0 OE2 A:GLU231 4.7 39.5 1.0 C3 A:IPH503 4.7 32.4 1.0 CA A:GLU134 4.7 17.4 1.0 CE1 A:HIS234 4.7 23.6 1.0 OE2 A:GLU197 4.7 50.1 1.0 CB A:GLU104 4.7 22.6 1.0 NE2 A:HIS234 4.7 26.7 1.0 CB A:GLU134 4.9 18.8 1.0 OE1 A:GLU231 5.0 36.3 1.0

Iron binding site 2 out of 2 in the Toluene 4 Monooxygenase Hd Complex with Phenol


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 Phenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:25.0 occ:1.00 O A:HOH511 2.0 21.9 1.0 OE2 A:GLU197 2.0 50.1 1.0 OE2 A:GLU231 2.1 39.5 1.0 OE2 A:GLU134 2.2 22.9 1.0 NE2 A:HIS234 2.3 26.7 1.0 O1 A:IPH503 2.3 42.4 1.0 CD A:GLU197 2.9 50.8 1.0 CD A:GLU231 3.0 35.2 1.0 CE1 A:HIS234 3.1 23.6 1.0 CD A:GLU134 3.2 19.6 1.0 FE A:FE501 3.2 22.9 1.0 OE1 A:GLU134 3.4 20.3 1.0 OE1 A:GLU231 3.4 36.3 1.0 CD2 A:HIS234 3.4 26.4 1.0 OE1 A:GLU197 3.5 62.7 1.0 O A:HOH651 3.6 27.4 1.0 C1 A:IPH503 3.7 42.0 1.0 CG A:GLU197 4.0 32.7 1.0 O A:HOH522 4.2 20.7 1.0 CG A:GLU231 4.3 29.1 1.0 ND1 A:HIS234 4.3 23.1 1.0 CG A:HIS234 4.5 25.1 1.0 O A:HOH548 4.5 24.5 1.0 CA A:GLU231 4.5 25.0 1.0 CG A:GLU134 4.5 19.9 1.0 CB A:GLU231 4.5 23.2 1.0 C6 A:IPH503 4.5 42.7 1.0 C2 A:IPH503 4.6 40.1 1.0 ND1 A:HIS137 4.6 21.1 1.0 CE1 A:HIS137 4.7 21.1 1.0 CB A:GLU197 4.7 27.9 1.0 OE2 A:GLU104 4.9 24.8 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