Iron in PDB 3n1y: X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase T201G Mutant

The structure of X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase T201G Mutant, PDB code: 3n1y 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 / 2.10
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	182.974, 182.974, 68.710, 90.00, 90.00, 120.00
R / Rfree (%)	22.3 / 23.5

The binding sites of Iron atom in the X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase T201G Mutant (pdb code 3n1y). 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 T201G Mutant, PDB code: 3n1y:
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 T201G 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 T201G Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe503 b:31.3 occ:1.00 ND1 A:HIS137 2.1 30.9 1.0 OE2 A:GLU134 2.1 28.0 1.0 O A:HOH506 2.2 31.8 1.0 OE1 A:GLU104 2.2 34.8 1.0 O A:HOH505 2.2 25.9 1.0 O19 A:P6G501 2.9 53.5 1.0 CE1 A:HIS137 3.0 31.9 1.0 CD A:GLU134 3.1 29.4 1.0 FE A:FE504 3.2 37.4 1.0 CD A:GLU104 3.2 34.2 1.0 CG A:HIS137 3.2 29.0 1.0 OE1 A:GLU134 3.3 34.2 1.0 OE2 A:GLU104 3.4 32.6 1.0 CB A:HIS137 3.7 27.6 1.0 C18 A:P6G501 3.8 55.0 1.0 OE1 A:GLU231 4.0 48.8 1.0 NE2 A:HIS137 4.2 31.4 1.0 CD2 A:HIS137 4.3 31.1 1.0 CG A:GLU134 4.5 28.4 1.0 OE2 A:GLU231 4.5 43.8 1.0 CG A:GLU104 4.5 33.8 1.0 CA A:GLU134 4.6 29.9 1.0 NE2 A:HIS234 4.7 35.3 1.0 CD A:GLU231 4.7 48.2 1.0 CG2 A:ILE227 4.7 41.9 1.0 C17 A:P6G501 4.7 55.2 1.0 O16 A:P6G501 4.7 55.8 1.0 CE1 A:HIS234 4.7 37.6 1.0 CB A:GLU104 4.8 31.8 1.0 CB A:GLU134 4.9 27.1 1.0

Iron binding site 2 out of 2 in the X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase T201G 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 T201G Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe504 b:37.4 occ:1.00 OE1 A:GLU134 2.1 34.2 1.0 O A:HOH505 2.1 25.9 1.0 OE2 A:GLU197 2.2 37.6 1.0 NE2 A:HIS234 2.3 35.3 1.0 OE2 A:GLU231 2.4 43.8 1.0 O19 A:P6G501 2.9 53.5 1.0 CD A:GLU134 3.1 29.4 1.0 FE A:FE503 3.2 31.3 1.0 CE1 A:HIS234 3.2 37.6 1.0 CD A:GLU197 3.2 37.2 1.0 CD A:GLU231 3.3 48.2 1.0 CD2 A:HIS234 3.3 34.6 1.0 OE2 A:GLU134 3.4 28.0 1.0 OE1 A:GLU231 3.6 48.8 1.0 O A:HOH604 3.6 39.8 1.0 C18 A:P6G501 3.7 55.0 1.0 CG A:GLU197 3.9 34.7 1.0 O A:HOH506 4.1 31.8 1.0 OE1 A:GLU197 4.1 37.2 1.0 ND1 A:HIS234 4.3 37.7 1.0 CG A:HIS234 4.4 36.6 1.0 CG A:GLU134 4.4 28.4 1.0 CG A:GLU231 4.6 46.5 1.0 ND1 A:HIS137 4.7 30.9 1.0 CE1 A:HIS137 4.8 31.9 1.0 CB A:GLU197 4.8 36.5 1.0 OE1 A:GLU104 4.9 34.8 1.0 C17 A:P6G501 4.9 55.2 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