Iron in PDB 3rna: Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/I100W Double Mutant

The structure of Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/I100W Double Mutant, PDB code: 3rna 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)	45.70 / 3.00
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	182.793, 182.793, 67.701, 90.00, 90.00, 120.00
R / Rfree (%)	17.7 / 24.1

The binding sites of Iron atom in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/I100W Double Mutant (pdb code 3rna). 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/I100W Double Mutant, PDB code: 3rna:
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/I100W 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/I100W Double Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe499 b:60.7 occ:1.00 OE2 A:GLU231 1.9 62.2 1.0 OE2 A:GLU197 2.0 54.0 1.0 O A:OH501 2.2 55.3 1.0 NE2 A:HIS234 2.2 50.0 1.0 OE2 A:GLU134 2.3 42.4 1.0 O A:HOH525 2.8 32.1 1.0 FE A:FE500 2.9 48.0 1.0 CE1 A:HIS234 3.0 52.0 1.0 CD A:GLU197 3.1 52.5 1.0 CD A:GLU231 3.1 61.1 1.0 CD A:GLU134 3.2 39.5 1.0 CD2 A:HIS234 3.4 52.2 1.0 OE1 A:GLU134 3.4 37.9 1.0 O A:HOH524 3.6 42.2 1.0 CG A:GLU197 3.6 50.0 1.0 OE1 A:GLU231 3.6 64.8 1.0 O A:HOH526 3.7 57.3 1.0 OE1 A:GLU197 4.1 52.8 1.0 ND1 A:HIS234 4.2 52.2 1.0 CG A:GLU231 4.3 55.8 1.0 CG A:HIS234 4.4 52.9 1.0 OE1 A:GLU104 4.5 49.7 1.0 CG A:GLU134 4.5 39.4 1.0 ND1 A:HIS137 4.5 46.0 1.0 CE1 A:HIS137 4.7 47.6 1.0 CB A:GLU197 4.7 49.9 1.0

Iron binding site 2 out of 2 in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/I100W 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/I100W Double Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:48.0 occ:1.00 O A:HOH524 1.8 42.2 1.0 OE1 A:GLU104 2.0 49.7 1.0 OE1 A:GLU134 2.0 37.9 1.0 O A:OH501 2.1 55.3 1.0 ND1 A:HIS137 2.2 46.0 1.0 O A:HOH525 2.8 32.1 1.0 CD A:GLU134 2.9 39.5 1.0 FE A:FE499 2.9 60.7 1.0 CD A:GLU104 3.0 46.4 1.0 CE1 A:HIS137 3.0 47.6 1.0 OE2 A:GLU134 3.1 42.4 1.0 CG A:HIS137 3.3 42.9 1.0 OE2 A:GLU104 3.3 47.1 1.0 CB A:HIS137 3.7 41.9 1.0 OE2 A:GLU231 4.0 62.2 1.0 NE2 A:HIS137 4.2 45.8 1.0 OE1 A:GLU231 4.3 64.8 1.0 CG A:GLU134 4.3 39.4 1.0 CG A:GLU104 4.3 43.4 1.0 CD2 A:HIS137 4.3 45.0 1.0 NE2 A:HIS234 4.5 50.0 1.0 CE1 A:HIS234 4.5 52.0 1.0 CD A:GLU231 4.6 61.1 1.0 CG2 A:ILE227 4.7 45.5 1.0 OE2 A:GLU197 4.7 54.0 1.0 CA A:GLU134 4.7 40.5 1.0 CB A:GLU104 4.7 40.7 1.0 CB A:GLU134 4.8 40.3 1.0 O A:HOH502 4.8 47.9 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