Iron in PDB 3rnb: Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/F176W Double Mutant

The structure of Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/F176W Double Mutant, PDB code: 3rnb 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)	44.99 / 2.64
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	183.162, 183.162, 68.081, 90.00, 90.00, 120.00
R / Rfree (%)	17.5 / 23.5

The binding sites of Iron atom in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/F176W Double Mutant (pdb code 3rnb). 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/F176W Double Mutant, PDB code: 3rnb:
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/F176W 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/F176W Double Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:38.2 occ:1.00 OE1 A:GLU134 2.1 31.0 1.0 OE1 A:GLU104 2.1 41.2 1.0 ND1 A:HIS137 2.1 38.0 1.0 O A:HOH504 2.1 44.7 1.0 O A:OH499 2.3 49.5 1.0 O A:HOH581 2.6 42.5 1.0 FE A:FE501 2.9 43.8 1.0 CE1 A:HIS137 3.0 39.5 1.0 CD A:GLU134 3.1 35.5 1.0 CD A:GLU104 3.1 41.7 1.0 CG A:HIS137 3.2 37.0 1.0 OE2 A:GLU134 3.3 40.4 1.0 OE2 A:GLU104 3.6 41.5 1.0 CB A:HIS137 3.6 35.8 1.0 OE1 A:GLU231 3.7 53.8 1.0 NE2 A:HIS137 4.1 37.2 1.0 CD2 A:HIS137 4.3 38.0 1.0 OE2 A:GLU231 4.3 53.5 1.0 CD A:GLU231 4.5 53.4 1.0 CG A:GLU104 4.5 37.3 1.0 CG A:GLU134 4.5 34.8 1.0 CG2 A:ILE227 4.6 39.5 1.0 NE2 A:HIS234 4.6 39.8 1.0 CE1 A:HIS234 4.7 43.5 1.0 CA A:GLU134 4.8 34.1 1.0 CB A:GLU104 4.8 35.0 1.0 OE2 A:GLU197 4.9 48.6 1.0 CB A:GLU134 4.9 33.0 1.0

Iron binding site 2 out of 2 in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/F176W 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/F176W Double Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:43.8 occ:1.00 O A:OH499 2.0 49.5 1.0 OE2 A:GLU231 2.2 53.5 1.0 OE2 A:GLU197 2.2 48.6 1.0 OE2 A:GLU134 2.3 40.4 1.0 NE2 A:HIS234 2.4 39.8 1.0 O A:HOH581 2.5 42.5 1.0 FE A:FE500 2.9 38.2 1.0 CD A:GLU231 3.0 53.4 1.0 CD A:GLU197 3.2 48.7 1.0 OE1 A:GLU231 3.2 53.8 1.0 CD A:GLU134 3.2 35.5 1.0 CE1 A:HIS234 3.2 43.5 1.0 OE1 A:GLU134 3.3 31.0 1.0 CD2 A:HIS234 3.5 41.4 1.0 CG A:GLU197 3.6 45.0 1.0 O A:HOH505 3.8 51.4 1.0 O A:HOH504 4.0 44.7 1.0 OE1 A:GLU197 4.2 50.1 1.0 CG A:GLU231 4.3 47.7 1.0 ND1 A:HIS234 4.4 41.2 1.0 ND1 A:HIS137 4.5 38.0 1.0 CG A:HIS234 4.6 41.4 1.0 CE1 A:HIS137 4.6 39.5 1.0 OE1 A:GLU104 4.6 41.2 1.0 CG A:GLU134 4.7 34.8 1.0 CB A:GLU197 4.7 45.1 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