Iron in PDB 3n1z: X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase T201S Mutant

The structure of X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase T201S Mutant, PDB code: 3n1z was solved by M.S.Mccormick, M.H.Sazinsky, S.J.Lippard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.90
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	182.826, 182.826, 68.862, 90.00, 90.00, 120.00
R / Rfree (%)	18.4 / 22.5

The binding sites of Iron atom in the X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase T201S Mutant (pdb code 3n1z). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase T201S Mutant, PDB code: 3n1z:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase T201S Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase T201S Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe503 b:24.3 occ:1.00 O A:HOH506 2.1 29.2 1.0 ND1 A:HIS137 2.1 19.8 1.0 O A:HOH505 2.2 22.6 1.0 OE2 A:GLU134 2.2 17.2 1.0 OE1 A:GLU104 2.3 22.1 1.0 CE1 A:HIS137 2.9 21.4 1.0 FE A:FE504 2.9 29.5 1.0 O1 A:P6G501 3.1 44.6 1.0 CD A:GLU134 3.2 18.9 1.0 CG A:HIS137 3.2 20.9 1.0 CD A:GLU104 3.2 20.6 1.0 OE2 A:GLU104 3.4 19.6 1.0 OE1 A:GLU134 3.5 20.9 1.0 CB A:HIS137 3.7 20.4 1.0 OE1 A:GLU231 4.0 49.2 1.0 C2 A:P6G501 4.1 46.7 1.0 NE2 A:HIS137 4.1 20.3 1.0 C3 A:P6G501 4.2 49.4 1.0 CD2 A:HIS137 4.3 20.5 1.0 OE2 A:GLU231 4.4 45.6 1.0 CG A:GLU134 4.6 17.6 1.0 CA A:GLU134 4.6 16.8 1.0 CE1 A:HIS234 4.6 25.6 1.0 CG A:GLU104 4.6 21.4 1.0 CD A:GLU231 4.7 45.6 1.0 NE2 A:HIS234 4.8 25.7 1.0 O4 A:P6G501 4.8 54.8 1.0 CG2 A:ILE227 4.8 25.1 1.0 CB A:GLU134 4.9 16.1 1.0 CB A:GLU104 4.9 19.7 1.0 OE2 A:GLU197 5.0 28.1 1.0

Iron binding site 2 out of 2 in the X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase T201S Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase T201S Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe504 b:29.5 occ:1.00 O A:HOH505 2.1 22.6 1.0 OE2 A:GLU197 2.1 28.1 1.0 OE2 A:GLU231 2.3 45.6 1.0 NE2 A:HIS234 2.3 25.7 1.0 OE1 A:GLU134 2.4 20.9 1.0 O1 A:P6G501 2.6 44.6 1.0 CE1 A:HIS234 2.9 25.6 1.0 FE A:FE503 2.9 24.3 1.0 CD A:GLU134 3.2 18.9 1.0 CD A:GLU231 3.2 45.6 1.0 CD A:GLU197 3.3 29.8 1.0 OE2 A:GLU134 3.3 17.2 1.0 OE1 A:GLU231 3.5 49.2 1.0 CD2 A:HIS234 3.6 26.2 1.0 O A:HOH506 3.9 29.2 1.0 CG A:GLU197 3.9 27.9 1.0 C2 A:P6G501 4.0 46.7 1.0 ND1 A:HIS234 4.2 25.2 1.0 OE1 A:GLU197 4.3 31.5 1.0 ND1 A:HIS137 4.5 19.8 1.0 CG A:HIS234 4.5 25.5 1.0 CE1 A:HIS137 4.5 21.4 1.0 CG A:GLU134 4.6 17.6 1.0 CG A:GLU231 4.6 42.6 1.0 OE1 A:GLU104 4.8 22.1 1.0 C3 A:P6G501 4.8 49.4 1.0 CB A:GLU197 4.9 25.7 1.0

W.J.Song, M.S.Mccormick, R.K.Behan, M.H.Sazinsky, W.Jiang, J.Lin, C.Krebs, S.J.Lippard. Active Site Threonine Facilitates Proton Transfer During Dioxygen Activation at the Diiron Center of Toluene/O-Xylene Monooxygenase Hydroxylase. J.Am.Chem.Soc. V. 132 13582 2010.
ISSN: ISSN 0002-7863
PubMed: 20839885
DOI: 10.1021/JA1063795