Iron in PDB 3rng: Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/W167E Double Mutant

The structure of Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/W167E Double Mutant, PDB code: 3rng was solved by G.Gucinski, W.J.Song, S.J.Lippard, M.H.Sazinsky, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.66 / 2.81
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	182.632, 182.632, 68.276, 90.00, 90.00, 120.00
R / Rfree (%)	19.2 / 26.1

The binding sites of Iron atom in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/W167E Double Mutant (pdb code 3rng). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/W167E Double Mutant, PDB code: 3rng:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/W167E Double Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/W167E Double Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe499 b:43.0 occ:1.00 OE1 A:GLU104 2.0 46.3 1.0 OE1 A:GLU134 2.1 33.0 1.0 O A:HOH512 2.1 39.5 1.0 ND1 A:HIS137 2.1 38.1 1.0 O A:OH501 2.2 36.1 1.0 O A:OH502 2.4 39.0 1.0 CE1 A:HIS137 2.8 38.5 1.0 FE A:FE500 3.0 44.4 1.0 CD A:GLU134 3.0 33.5 1.0 CD A:GLU104 3.0 43.5 1.0 CG A:HIS137 3.2 37.6 1.0 OE2 A:GLU134 3.2 35.6 1.0 OE2 A:GLU104 3.3 41.9 1.0 CB A:HIS137 3.7 36.0 1.0 OE1 A:GLU231 3.8 48.8 1.0 NE2 A:HIS137 4.0 36.2 1.0 CD2 A:HIS137 4.2 37.4 1.0 CG A:GLU104 4.4 39.2 1.0 CG A:GLU134 4.4 31.9 1.0 OE2 A:GLU231 4.6 49.4 1.0 CG2 A:ILE227 4.6 40.4 1.0 O A:HOH513 4.6 38.4 1.0 CD A:GLU231 4.7 48.9 1.0 OE2 A:GLU197 4.7 46.1 1.0 NE2 A:HIS234 4.8 39.9 1.0 CB A:GLU104 4.8 38.1 1.0 CE1 A:HIS234 4.8 40.0 1.0 CA A:GLU134 4.9 32.3 1.0 CB A:GLU134 4.9 31.3 1.0

Iron binding site 2 out of 2 in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/W167E Double Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/W167E Double Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:44.4 occ:1.00 O A:OH501 1.6 36.1 1.0 OE2 A:GLU197 1.8 46.1 1.0 OE2 A:GLU134 2.1 35.6 1.0 OE2 A:GLU231 2.3 49.4 1.0 O A:OH502 2.4 39.0 1.0 NE2 A:HIS234 2.4 39.9 1.0 CD A:GLU197 2.9 46.1 1.0 FE A:FE499 3.0 43.0 1.0 CD A:GLU134 3.1 33.5 1.0 CD A:GLU231 3.1 48.9 1.0 CE1 A:HIS234 3.2 40.0 1.0 OE1 A:GLU231 3.2 48.8 1.0 OE1 A:GLU134 3.4 33.0 1.0 CG A:GLU197 3.5 45.8 1.0 CD2 A:HIS234 3.5 39.5 1.0 O A:HOH512 4.0 39.5 1.0 OE1 A:GLU197 4.0 48.1 1.0 O A:HOH513 4.2 38.4 1.0 ND1 A:HIS234 4.4 40.6 1.0 CG A:GLU134 4.4 31.9 1.0 ND1 A:HIS137 4.4 38.1 1.0 CE1 A:HIS137 4.5 38.5 1.0 CG A:GLU231 4.5 44.7 1.0 CG A:HIS234 4.6 39.5 1.0 OE1 A:GLU104 4.6 46.3 1.0 CB A:GLU197 4.8 45.7 1.0

W.J.Song, G.Gucinski, M.H.Sazinsky, S.J.Lippard. Tracking A Defined Route For O2 Migration in A Dioxygen-Activating Diiron Enzyme. Proc.Natl.Acad.Sci.Usa V. 108 14795 2011.
ISSN: ISSN 0027-8424
PubMed: 21859951
DOI: 10.1073/PNAS.1106514108