Iron in PDB 3ge8: Toluene 4-Monooxygenase Hd T201A Diferric, Resting State Complex

The structure of Toluene 4-Monooxygenase Hd T201A Diferric, Resting State Complex, PDB code: 3ge8 was solved by N.L.Elsen, L.J.Bailey, A.D.Hauser, B.G.Fox, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.17 / 2.19
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	100.288, 115.388, 180.927, 90.00, 90.00, 90.00
R / Rfree (%)	16.1 / 22.9

The binding sites of Iron atom in the Toluene 4-Monooxygenase Hd T201A Diferric, Resting State Complex (pdb code 3ge8). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Toluene 4-Monooxygenase Hd T201A Diferric, Resting State Complex, PDB code: 3ge8:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Toluene 4-Monooxygenase Hd T201A Diferric, Resting State Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Toluene 4-Monooxygenase Hd T201A Diferric, Resting State Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:8.5 occ:1.00 OE2 A:GLU104 2.0 9.9 1.0 O A:HOH637 2.0 16.0 1.0 OE1 A:GLU134 2.0 4.7 1.0 OXT A:ACT1428 2.1 14.6 1.0 O A:HOH505 2.2 9.8 1.0 ND1 A:HIS137 2.4 2.0 1.0 CD A:GLU134 3.0 10.3 1.0 CD A:GLU104 3.1 12.2 1.0 CE1 A:HIS137 3.2 3.1 1.0 C A:ACT1428 3.3 16.6 1.0 FE A:FE502 3.3 12.2 1.0 OE2 A:GLU134 3.3 10.8 1.0 CG A:HIS137 3.4 5.5 1.0 OE1 A:GLU104 3.5 11.8 1.0 O A:ACT1428 3.6 17.5 1.0 CB A:HIS137 3.8 6.0 1.0 OE2 A:GLU231 3.9 29.5 1.0 O A:HOH638 4.2 32.6 1.0 CG A:GLU104 4.4 9.6 1.0 NE2 A:HIS137 4.4 2.8 1.0 CG A:GLU134 4.5 6.5 1.0 CD A:GLU231 4.5 30.3 1.0 CD2 A:HIS137 4.5 2.0 1.0 CH3 A:ACT1428 4.5 16.5 1.0 OE1 A:GLU231 4.6 32.8 1.0 CB A:GLU104 4.6 5.4 1.0 CE1 A:HIS234 4.7 11.1 1.0 CA A:GLU134 4.7 5.8 1.0 NE2 A:HIS234 4.7 7.8 1.0 CG2 A:ILE227 4.8 3.6 1.0 CB A:GLU134 4.9 5.2 1.0 CA A:GLU104 4.9 8.1 1.0

Iron binding site 2 out of 4 in the Toluene 4-Monooxygenase Hd T201A Diferric, Resting State Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Toluene 4-Monooxygenase Hd T201A Diferric, Resting State Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:12.2 occ:1.00 OE2 A:GLU231 1.8 29.5 1.0 O A:HOH505 2.0 9.8 1.0 OE2 A:GLU134 2.0 10.8 1.0 OE2 A:GLU197 2.0 15.0 1.0 O A:ACT1428 2.2 17.5 1.0 NE2 A:HIS234 2.3 7.8 1.0 CD A:GLU134 3.0 10.3 1.0 CD A:GLU197 3.1 15.1 1.0 OXT A:ACT1428 3.1 14.6 1.0 C A:ACT1428 3.1 16.6 1.0 CD A:GLU231 3.1 30.3 1.0 CE1 A:HIS234 3.1 11.1 1.0 O A:HOH506 3.2 31.3 1.0 FE A:FE501 3.3 8.5 1.0 CD2 A:HIS234 3.3 7.8 1.0 OE1 A:GLU134 3.4 4.7 1.0 CG A:GLU197 3.7 13.7 1.0 OE1 A:GLU231 3.9 32.8 1.0 OE1 A:GLU197 4.0 21.2 1.0 CG A:GLU231 4.1 19.9 1.0 ND1 A:HIS234 4.3 8.5 1.0 CG A:GLU134 4.4 6.5 1.0 CG A:HIS234 4.4 5.3 1.0 O A:HOH637 4.4 16.0 1.0 CH3 A:ACT1428 4.5 16.5 1.0 CB A:GLU231 4.6 12.8 1.0 ND1 A:HIS137 4.8 2.0 1.0 CB A:GLU197 4.8 12.3 1.0 CA A:GLU231 4.8 11.9 1.0 CE1 A:HIS137 4.9 3.1 1.0 OE2 A:GLU111 4.9 15.1 1.0

Iron binding site 3 out of 4 in the Toluene 4-Monooxygenase Hd T201A Diferric, Resting State Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Toluene 4-Monooxygenase Hd T201A Diferric, Resting State Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe501 b:13.7 occ:1.00 OE1 D:GLU231 1.8 24.3 1.0 O D:HOH628 1.9 8.8 1.0 OE2 D:GLU134 2.0 10.5 1.0 OE2 D:GLU197 2.2 15.6 1.0 O D:ACT1428 2.2 14.4 1.0 NE2 D:HIS234 2.3 7.7 1.0 CD D:GLU231 3.0 28.5 1.0 CD D:GLU134 3.1 9.3 1.0 O D:HOH630 3.1 32.4 1.0 C D:ACT1428 3.1 15.3 1.0 CE1 D:HIS234 3.1 7.8 1.0 OXT D:ACT1428 3.2 13.5 1.0 CD D:GLU197 3.2 18.4 1.0 FE D:FE502 3.3 8.4 1.0 CD2 D:HIS234 3.3 7.1 1.0 OE1 D:GLU134 3.5 10.0 1.0 CG D:GLU197 3.7 12.3 1.0 OE2 D:GLU231 3.8 31.4 1.0 CG D:GLU231 4.1 22.4 1.0 OE1 D:GLU197 4.3 22.6 1.0 ND1 D:HIS234 4.3 4.9 1.0 O D:HOH629 4.4 17.5 1.0 CG D:GLU134 4.4 5.6 1.0 CG D:HIS234 4.4 5.5 1.0 CH3 D:ACT1428 4.5 13.9 1.0 CB D:GLU231 4.6 14.9 1.0 CA D:GLU231 4.8 13.5 1.0 CB D:GLU197 4.8 10.7 1.0 ND1 D:HIS137 4.8 2.0 1.0 O D:HOH631 4.8 36.6 1.0 CE1 D:HIS137 4.9 2.6 1.0 OE2 D:GLU111 4.9 18.7 1.0

Iron binding site 4 out of 4 in the Toluene 4-Monooxygenase Hd T201A Diferric, Resting State Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Toluene 4-Monooxygenase Hd T201A Diferric, Resting State Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe502 b:8.4 occ:1.00 O D:HOH629 1.9 17.5 1.0 OE2 D:GLU104 2.1 10.9 1.0 OXT D:ACT1428 2.1 13.5 1.0 OE1 D:GLU134 2.1 10.0 1.0 O D:HOH628 2.2 8.8 1.0 ND1 D:HIS137 2.3 2.0 1.0 CD D:GLU134 3.1 9.3 1.0 CD D:GLU104 3.1 10.9 1.0 CE1 D:HIS137 3.2 2.6 1.0 C D:ACT1428 3.3 15.3 1.0 FE D:FE501 3.3 13.7 1.0 OE2 D:GLU134 3.3 10.5 1.0 CG D:HIS137 3.4 4.8 1.0 OE1 D:GLU104 3.6 11.2 1.0 O D:ACT1428 3.7 14.4 1.0 CB D:HIS137 3.8 2.8 1.0 O D:HOH631 4.0 36.6 1.0 OE1 D:GLU231 4.2 24.3 1.0 NE2 D:HIS137 4.4 2.0 1.0 CG D:GLU104 4.4 8.6 1.0 CG D:GLU134 4.5 5.6 1.0 CD2 D:HIS137 4.5 2.0 1.0 CH3 D:ACT1428 4.6 13.9 1.0 CD D:GLU231 4.6 28.5 1.0 OE2 D:GLU231 4.6 31.4 1.0 CB D:GLU104 4.6 9.2 1.0 CE1 D:HIS234 4.7 7.8 1.0 CA D:GLU134 4.7 5.2 1.0 CG2 D:ILE227 4.7 3.4 1.0 NE2 D:HIS234 4.7 7.7 1.0 CB D:GLU134 4.9 6.2 1.0 CA D:GLU104 5.0 9.0 1.0

N.L.Elsen, L.J.Bailey, A.D.Hauser, B.G.Fox. Role For Threonine 201 in the Catalytic Cycle of the Soluble Diiron Hydroxylase Toluene 4-Monooxygenase. Biochemistry V. 48 3838 2009.
ISSN: ISSN 0006-2960
PubMed: 19290655
DOI: 10.1021/BI900144A