Iron in PDB 3rnf: Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/V271A Double Mutant

The structure of Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/V271A Double Mutant, PDB code: 3rnf 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)	45.84 / 2.20
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	183.340, 183.340, 68.370, 90.00, 90.00, 120.00
R / Rfree (%)	15.4 / 20

The binding sites of Iron atom in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/V271A Double Mutant (pdb code 3rnf). 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/V271A Double Mutant, PDB code: 3rnf:
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/V271A 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/V271A Double Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:17.5 occ:1.00 O A:HOH748 2.0 13.3 1.0 OE1 A:GLU104 2.1 18.1 1.0 OE1 A:GLU134 2.1 16.3 1.0 O A:HOH607 2.1 19.5 1.0 ND1 A:HIS137 2.1 12.6 1.0 O2 A:EDO499 2.2 22.8 1.0 CE1 A:HIS137 3.1 14.1 1.0 CD A:GLU134 3.1 16.6 1.0 FE A:FE501 3.1 21.4 1.0 CD A:GLU104 3.1 20.6 1.0 CG A:HIS137 3.2 15.4 1.0 OE2 A:GLU134 3.3 24.1 1.0 C2 A:EDO499 3.4 29.0 1.0 OE2 A:GLU104 3.5 19.1 1.0 CB A:HIS137 3.6 13.6 1.0 OE1 A:GLU231 4.1 31.8 1.0 C1 A:EDO499 4.2 32.9 1.0 NE2 A:HIS137 4.2 13.2 1.0 CD2 A:HIS137 4.3 14.3 1.0 CG A:GLU104 4.5 15.4 1.0 CG A:GLU134 4.5 13.5 1.0 OE2 A:GLU231 4.5 23.4 1.0 NE2 A:HIS234 4.6 21.7 1.0 O1 A:EDO499 4.7 38.6 1.0 CE1 A:HIS234 4.7 18.3 1.0 CB A:GLU104 4.7 16.7 1.0 CA A:GLU134 4.8 14.3 1.0 CD A:GLU231 4.8 26.4 1.0 CG2 A:ILE227 4.8 20.3 1.0 OE2 A:GLU197 4.9 24.2 1.0 CB A:GLU134 4.9 12.8 1.0

Iron binding site 2 out of 2 in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/V271A 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/V271A Double Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:21.4 occ:1.00 O A:HOH748 2.0 13.3 1.0 OE2 A:GLU197 2.0 24.2 1.0 OE2 A:GLU134 2.2 24.1 1.0 NE2 A:HIS234 2.2 21.7 1.0 OE2 A:GLU231 2.2 23.4 1.0 O2 A:EDO499 2.3 22.8 1.0 C2 A:EDO499 3.0 29.0 1.0 CD A:GLU197 3.0 23.3 1.0 CE1 A:HIS234 3.1 18.3 1.0 FE A:FE500 3.1 17.5 1.0 CD A:GLU134 3.1 16.6 1.0 CD A:GLU231 3.1 26.4 1.0 CD2 A:HIS234 3.2 17.1 1.0 OE1 A:GLU231 3.4 31.8 1.0 OE1 A:GLU134 3.4 16.3 1.0 CG A:GLU197 3.7 19.6 1.0 O A:HOH560 3.8 16.9 1.0 OE1 A:GLU197 3.9 26.3 1.0 O A:HOH607 4.1 19.5 1.0 ND1 A:HIS234 4.2 21.9 1.0 CG A:HIS234 4.3 18.9 1.0 C1 A:EDO499 4.5 32.9 1.0 CG A:GLU134 4.5 13.5 1.0 CG A:GLU231 4.5 27.4 1.0 ND1 A:HIS137 4.6 12.6 1.0 CB A:GLU197 4.6 20.7 1.0 OE1 A:GLU104 4.7 18.1 1.0 CE1 A:HIS137 4.8 14.1 1.0 O1 A:EDO499 5.0 38.6 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