Iron in PDB 3n1x: X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase T201C Mutant

The structure of X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase T201C Mutant, PDB code: 3n1x was solved by M.H.Sazinsky, M.S.Mccormick, S.J.Lippard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.02 / 2.40
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	183.294, 183.294, 68.128, 90.00, 90.00, 120.00
R / Rfree (%)	18.4 / 24.2

The binding sites of Iron atom in the X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase T201C Mutant (pdb code 3n1x). 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 T201C Mutant, PDB code: 3n1x:
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 T201C 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 T201C Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe499 b:48.5 occ:1.00 OE1 A:GLU134 1.9 40.2 1.0 O A:HOH503 2.0 48.6 1.0 OE1 A:GLU104 2.1 47.6 1.0 ND1 A:HIS137 2.1 44.0 1.0 O A:OH501 2.1 43.9 1.0 O1 A:EDO502 2.5 57.1 1.0 FE A:FE500 2.9 52.0 1.0 CD A:GLU134 3.0 44.0 1.0 CE1 A:HIS137 3.0 46.1 1.0 CD A:GLU104 3.1 49.9 1.0 CG A:HIS137 3.2 44.1 1.0 OE2 A:GLU134 3.3 51.1 1.0 OE2 A:GLU104 3.3 47.2 1.0 CB A:HIS137 3.7 40.0 1.0 C1 A:EDO502 3.9 64.9 1.0 OE1 A:GLU231 3.9 61.5 1.0 NE2 A:HIS137 4.1 44.7 1.0 CD2 A:HIS137 4.3 41.3 1.0 CG A:GLU134 4.4 41.4 1.0 CG A:GLU104 4.5 49.9 1.0 NE2 A:HIS234 4.5 50.9 1.0 OE2 A:GLU231 4.6 50.7 1.0 CE1 A:HIS234 4.6 50.4 1.0 C2 A:EDO502 4.6 60.0 1.0 CG2 A:ILE227 4.6 55.1 1.0 CD A:GLU231 4.7 58.7 1.0 CA A:GLU134 4.8 44.3 1.0 OE2 A:GLU197 4.8 52.0 1.0 CB A:GLU134 4.8 43.2 1.0 CB A:GLU104 4.9 48.3 1.0 O2 A:EDO502 5.0 66.0 1.0

Iron binding site 2 out of 2 in the X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase T201C 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 T201C Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:52.0 occ:1.00 O A:OH501 2.0 43.9 1.0 OE2 A:GLU197 2.1 52.0 1.0 OE2 A:GLU134 2.2 51.1 1.0 OE2 A:GLU231 2.2 50.7 1.0 NE2 A:HIS234 2.2 50.9 1.0 O1 A:EDO502 2.4 57.1 1.0 FE A:FE499 2.9 48.5 1.0 CD A:GLU231 3.0 58.7 1.0 CD A:GLU134 3.0 44.0 1.0 OE1 A:GLU231 3.1 61.5 1.0 CE1 A:HIS234 3.1 50.4 1.0 CD A:GLU197 3.2 56.8 1.0 OE1 A:GLU134 3.2 40.2 1.0 CD2 A:HIS234 3.3 45.3 1.0 C1 A:EDO502 3.5 64.9 1.0 O A:HOH546 3.8 51.9 1.0 CG A:GLU197 3.8 51.7 1.0 O A:HOH503 3.9 48.6 1.0 OE1 A:GLU197 4.2 57.5 1.0 ND1 A:HIS234 4.3 51.3 1.0 CG A:HIS234 4.4 49.5 1.0 CG A:GLU134 4.4 41.4 1.0 OE1 A:GLU104 4.4 47.6 1.0 ND1 A:HIS137 4.5 44.0 1.0 CG A:GLU231 4.5 54.4 1.0 CE1 A:HIS137 4.7 46.1 1.0 CB A:GLU197 4.9 52.2 1.0 C2 A:EDO502 4.9 60.0 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