Iron in PDB 3i5j: Diferric Resting State Toluene 4-Monooxygenase Hd Complex

The structure of Diferric Resting State Toluene 4-Monooxygenase Hd Complex, PDB code: 3i5j was solved by L.J.Bailey, B.G.Fox, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	90.54 / 1.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	100.405, 115.693, 181.307, 90.00, 90.00, 90.00
R / Rfree (%)	15.9 / 20.7

The binding sites of Iron atom in the Diferric Resting State Toluene 4-Monooxygenase Hd Complex (pdb code 3i5j). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Diferric Resting State Toluene 4-Monooxygenase Hd Complex, PDB code: 3i5j:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Diferric Resting State Toluene 4-Monooxygenase Hd Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Diferric Resting State Toluene 4-Monooxygenase Hd Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:21.2 occ:1.00 OE1 A:GLU134 2.0 9.1 1.0 O A:HOH504 2.1 14.8 1.0 O A:HOH505 2.2 15.4 1.0 OE2 A:GLU104 2.2 15.8 1.0 ND1 A:HIS137 2.2 6.1 1.0 O A:HOH503 2.6 23.2 1.0 CD A:GLU134 3.0 11.7 1.0 CE1 A:HIS137 3.1 4.8 1.0 CD A:GLU104 3.1 12.6 1.0 FE A:FE502 3.2 24.9 1.0 CG A:HIS137 3.3 5.4 1.0 OE2 A:GLU134 3.3 11.9 1.0 OE1 A:GLU104 3.4 13.7 1.0 CB A:HIS137 3.7 5.6 1.0 O A:HOH508 4.2 22.7 1.0 NE2 A:HIS137 4.3 6.3 1.0 CD2 A:HIS137 4.4 7.0 1.0 CG A:GLU134 4.4 7.2 1.0 CG A:GLU104 4.4 12.2 1.0 CG2 A:ILE227 4.6 9.4 1.0 OE2 A:GLU231 4.6 26.2 1.0 CA A:GLU134 4.6 6.9 1.0 CB A:GLU104 4.7 9.1 1.0 CE1 A:HIS234 4.7 12.1 1.0 NE2 A:HIS234 4.7 9.5 1.0 CB A:GLU134 4.8 5.3 1.0 OE1 A:GLU231 4.9 32.5 1.0 OE2 A:GLU197 5.0 28.8 1.0 CD A:GLU231 5.0 27.6 1.0

Iron binding site 2 out of 2 in the Diferric Resting State Toluene 4-Monooxygenase Hd Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Diferric Resting State Toluene 4-Monooxygenase Hd Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:24.9 occ:1.00 O A:HOH504 2.0 14.8 1.0 OE2 A:GLU231 2.0 26.2 1.0 OE2 A:GLU197 2.0 28.8 1.0 OE2 A:GLU134 2.2 11.9 1.0 NE2 A:HIS234 2.2 9.5 1.0 O A:HOH503 2.7 23.2 1.0 CD A:GLU231 3.0 27.6 1.0 CE1 A:HIS234 3.0 12.1 1.0 CD A:GLU197 3.0 32.3 1.0 CD A:GLU134 3.1 11.7 1.0 FE A:FE501 3.2 21.2 1.0 CD2 A:HIS234 3.3 13.3 1.0 OE1 A:GLU231 3.4 32.5 1.0 OE1 A:GLU134 3.4 9.1 1.0 O A:HOH506 3.5 17.8 1.0 OE1 A:GLU197 3.8 37.0 1.0 CG A:GLU197 4.0 23.5 1.0 CG A:GLU231 4.2 17.4 1.0 ND1 A:HIS234 4.2 9.1 1.0 O A:HOH505 4.3 15.4 1.0 CB A:GLU231 4.4 14.1 1.0 CG A:HIS234 4.4 8.1 1.0 CG A:GLU134 4.5 7.2 1.0 O A:HOH508 4.5 22.7 1.0 CA A:GLU231 4.5 13.0 1.0 ND1 A:HIS137 4.7 6.1 1.0 CE1 A:HIS137 4.7 4.8 1.0 CB A:GLU197 4.9 18.7 1.0

L.J.Bailey, B.G.Fox. Crystallographic and Catalytic Studies of the Peroxide-Shunt Reaction in A Diiron Hydroxylase. Biochemistry V. 48 8932 2009.
ISSN: ISSN 0006-2960
PubMed: 19705873
DOI: 10.1021/BI901150A