Iron in PDB 3rn9: Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/L272E Double Mutant

The structure of Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/L272E Double Mutant, PDB code: 3rn9 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)	45.60 / 2.80
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	182.409, 182.409, 67.450, 90.00, 90.00, 120.00
R / Rfree (%)	16.1 / 23

The binding sites of Iron atom in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/L272E Double Mutant (pdb code 3rn9). 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/L272E Double Mutant, PDB code: 3rn9:
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/L272E 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/L272E Double Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe499 b:25.0 occ:1.00 OE2 A:GLU197 2.0 25.0 1.0 O A:OH501 2.0 30.7 1.0 OE2 A:GLU134 2.2 23.9 1.0 NE2 A:HIS234 2.2 18.3 1.0 OE2 A:GLU231 2.3 35.0 1.0 O1 A:EDO503 2.4 46.0 1.0 FE A:FE500 2.9 24.3 1.0 CE1 A:HIS234 3.0 19.4 1.0 CD A:GLU134 3.1 22.3 1.0 CD A:GLU231 3.1 35.2 1.0 CD A:GLU197 3.1 24.3 1.0 C1 A:EDO503 3.3 49.8 1.0 OE1 A:GLU134 3.3 23.4 1.0 OE1 A:GLU231 3.3 37.5 1.0 CD2 A:HIS234 3.4 19.9 1.0 O A:HOH506 3.7 28.4 1.0 CG A:GLU197 3.8 23.8 1.0 O A:HOH505 3.9 18.9 1.0 OE1 A:GLU197 4.1 24.1 1.0 ND1 A:HIS234 4.2 19.7 1.0 CG A:HIS234 4.4 21.7 1.0 C2 A:EDO503 4.4 49.8 1.0 ND1 A:HIS137 4.4 19.2 1.0 CG A:GLU134 4.5 20.3 1.0 CG A:GLU231 4.5 30.2 1.0 CE1 A:HIS137 4.5 20.6 1.0 OE1 A:GLU104 4.7 25.2 1.0 CB A:GLU197 4.8 23.8 1.0 O2 A:EDO503 5.0 50.6 1.0

Iron binding site 2 out of 2 in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/L272E 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/L272E Double Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:24.3 occ:1.00 OE1 A:GLU134 1.9 23.4 1.0 O A:OH501 1.9 30.7 1.0 OE1 A:GLU104 2.0 25.2 1.0 O A:HOH505 2.1 18.9 1.0 ND1 A:HIS137 2.2 19.2 1.0 O1 A:EDO503 2.3 46.0 1.0 CD A:GLU134 2.9 22.3 1.0 FE A:FE499 2.9 25.0 1.0 CE1 A:HIS137 3.0 20.6 1.0 CD A:GLU104 3.1 20.3 1.0 C1 A:EDO503 3.2 49.8 1.0 OE2 A:GLU134 3.2 23.9 1.0 CG A:HIS137 3.2 18.4 1.0 OE2 A:GLU104 3.6 20.2 1.0 CB A:HIS137 3.7 18.0 1.0 OE1 A:GLU231 4.1 37.5 1.0 NE2 A:HIS137 4.2 18.9 1.0 CG A:GLU134 4.3 20.3 1.0 CD2 A:HIS137 4.3 17.9 1.0 CG A:GLU104 4.4 16.3 1.0 C2 A:EDO503 4.5 49.8 1.0 O2 A:EDO503 4.5 50.6 1.0 OE2 A:GLU231 4.5 35.0 1.0 NE2 A:HIS234 4.6 18.3 1.0 OE2 A:GLU197 4.7 25.0 1.0 CE1 A:HIS234 4.7 19.4 1.0 CA A:GLU134 4.7 20.2 1.0 CB A:GLU104 4.7 16.1 1.0 CB A:GLU134 4.7 19.7 1.0 CG2 A:ILE227 4.7 20.5 1.0 CD A:GLU231 4.7 35.2 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