Iron in PDB 5tds: Toluene Bound in the Resting Active Site of Toluene 4-Monooxygenase (T4MOH)

The structure of Toluene Bound in the Resting Active Site of Toluene 4-Monooxygenase (T4MOH), PDB code: 5tds was solved by J.F.Acheson, B.G.Fox, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.78 / 1.72
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	169.386, 176.906, 55.944, 90.00, 90.00, 90.00
R / Rfree (%)	13 / 17.3

The structure of Toluene Bound in the Resting Active Site of Toluene 4-Monooxygenase (T4MOH) also contains other interesting chemical elements:

Magnesium	(Mg)	9 atoms
Chlorine	(Cl)	1 atom

The binding sites of Iron atom in the Toluene Bound in the Resting Active Site of Toluene 4-Monooxygenase (T4MOH) (pdb code 5tds). 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 Bound in the Resting Active Site of Toluene 4-Monooxygenase (T4MOH), PDB code: 5tds:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Toluene Bound in the Resting Active Site of Toluene 4-Monooxygenase (T4MOH)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Toluene Bound in the Resting Active Site of Toluene 4-Monooxygenase (T4MOH) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:11.2 occ:1.00 OE1 A:GLU104 2.0 11.6 1.0 OE1 A:GLU134 2.1 11.7 1.0 O A:HOH640 2.1 14.3 1.0 ND1 A:HIS137 2.2 7.8 1.0 O A:HOH650 2.2 11.3 1.0 O A:HOH799 2.4 24.3 1.0 CD A:GLU104 3.0 11.7 1.0 CD A:GLU134 3.1 9.4 1.0 CE1 A:HIS137 3.1 9.0 1.0 FE A:FE502 3.1 14.8 1.0 CG A:HIS137 3.3 7.7 1.0 OE2 A:GLU134 3.3 10.9 1.0 OE2 A:GLU104 3.4 11.4 1.0 CB A:HIS137 3.6 5.6 1.0 H4 A:MBN506 3.8 37.6 0.9 OE1 A:GLU231 4.1 28.4 1.0 O A:HOH645 4.1 37.9 1.0 C4 A:MBN506 4.2 31.4 0.9 NE2 A:HIS137 4.3 6.6 1.0 OE2 A:GLU231 4.3 19.7 1.0 H3 A:MBN506 4.4 39.7 0.9 CD2 A:HIS137 4.4 6.4 1.0 CG A:GLU104 4.4 11.0 1.0 NE2 A:HIS234 4.5 9.9 1.0 CG A:GLU134 4.5 8.8 1.0 C3 A:MBN506 4.5 33.1 0.9 CG2 A:ILE227 4.6 12.3 1.0 CD A:GLU231 4.6 23.9 1.0 CE1 A:HIS234 4.7 11.6 1.0 OE2 A:GLU197 4.7 19.2 1.0 CA A:GLU134 4.7 7.0 1.0 CB A:GLU104 4.7 8.9 1.0 CB A:GLU134 5.0 8.3 1.0 C5 A:MBN506 5.0 28.7 0.9

Iron binding site 2 out of 4 in the Toluene Bound in the Resting Active Site of Toluene 4-Monooxygenase (T4MOH)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Toluene Bound in the Resting Active Site of Toluene 4-Monooxygenase (T4MOH) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:14.8 occ:1.00 OE2 A:GLU197 2.0 19.2 1.0 O A:HOH640 2.1 14.3 1.0 NE2 A:HIS234 2.1 9.9 1.0 OE2 A:GLU134 2.1 10.9 1.0 OE2 A:GLU231 2.1 19.7 1.0 O A:HOH799 2.3 24.3 1.0 CD A:GLU197 3.0 19.2 1.0 CD2 A:HIS234 3.1 10.6 1.0 CD A:GLU134 3.1 9.4 1.0 FE A:FE501 3.1 11.2 1.0 CE1 A:HIS234 3.1 11.6 1.0 CD A:GLU231 3.2 23.9 1.0 OE1 A:GLU134 3.4 11.7 1.0 OE1 A:GLU231 3.6 28.4 1.0 OE1 A:GLU197 3.8 22.7 1.0 H3 A:MBN506 3.8 39.7 0.9 O A:HOH631 3.8 11.2 1.0 CG A:GLU197 3.8 13.9 1.0 O A:HOH645 3.9 37.9 1.0 H4 A:MBN506 3.9 37.6 0.9 ND1 A:HIS234 4.2 10.5 1.0 CG A:HIS234 4.2 10.8 1.0 O A:HOH650 4.3 11.3 1.0 CG A:GLU134 4.4 8.8 1.0 CG A:GLU231 4.5 19.7 1.0 C3 A:MBN506 4.5 33.1 0.9 C4 A:MBN506 4.5 31.4 0.9 CB A:GLU197 4.6 10.1 1.0 ND1 A:HIS137 4.6 7.8 1.0 OE1 A:GLU104 4.7 11.6 1.0 CE1 A:HIS137 4.8 9.0 1.0

Iron binding site 3 out of 4 in the Toluene Bound in the Resting Active Site of Toluene 4-Monooxygenase (T4MOH)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Toluene Bound in the Resting Active Site of Toluene 4-Monooxygenase (T4MOH) within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe501 b:9.6 occ:1.00 OE1 D:GLU104 2.1 10.4 1.0 OE1 D:GLU134 2.2 9.1 1.0 ND1 D:HIS137 2.2 6.5 1.0 O D:HOH623 2.2 13.8 1.0 O D:HOH677 2.2 9.2 1.0 O D:HOH876 2.5 18.4 1.0 CE1 D:HIS137 3.0 8.6 1.0 CD D:GLU104 3.1 10.2 1.0 CD D:GLU134 3.1 8.9 1.0 FE D:FE502 3.2 13.2 1.0 CG D:HIS137 3.3 7.8 1.0 OE2 D:GLU134 3.4 10.2 1.0 OE2 D:GLU104 3.4 11.6 1.0 CB D:HIS137 3.7 7.0 1.0 O D:HOH601 4.0 38.6 1.0 H4 D:MBN507 4.1 43.1 0.9 OE1 D:GLU231 4.1 24.8 1.0 O D:HOH644 4.2 41.3 1.0 NE2 D:HIS137 4.2 7.2 1.0 CD2 D:HIS137 4.3 7.8 1.0 H3 D:MBN507 4.4 44.2 0.9 C4 D:MBN507 4.4 36.0 0.9 CG D:GLU104 4.4 9.0 1.0 CG D:GLU134 4.5 8.6 1.0 C3 D:MBN507 4.5 36.8 0.9 OE2 D:GLU231 4.6 20.2 1.0 NE2 D:HIS234 4.6 9.5 1.0 CG2 D:ILE227 4.7 10.4 1.0 CA D:GLU134 4.7 5.6 1.0 CB D:GLU104 4.7 7.4 1.0 CE1 D:HIS234 4.8 9.2 1.0 CD D:GLU231 4.8 21.6 1.0 OE2 D:GLU197 4.8 17.6 1.0 CB D:GLU134 4.9 6.9 1.0

Iron binding site 4 out of 4 in the Toluene Bound in the Resting Active Site of Toluene 4-Monooxygenase (T4MOH)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Toluene Bound in the Resting Active Site of Toluene 4-Monooxygenase (T4MOH) within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe502 b:13.2 occ:1.00 OE2 D:GLU197 2.0 17.6 1.0 NE2 D:HIS234 2.1 9.5 1.0 O D:HOH623 2.2 13.8 1.0 OE2 D:GLU134 2.2 10.2 1.0 OE2 D:GLU231 2.2 20.2 1.0 O D:HOH876 2.3 18.4 1.0 CD D:GLU197 3.0 16.5 1.0 CE1 D:HIS234 3.1 9.2 1.0 CD D:GLU231 3.1 21.6 1.0 CD2 D:HIS234 3.1 8.4 1.0 CD D:GLU134 3.1 8.9 1.0 FE D:FE501 3.2 9.6 1.0 OE1 D:GLU231 3.4 24.8 1.0 OE1 D:GLU134 3.4 9.1 1.0 O D:HOH644 3.7 41.3 1.0 O D:HOH621 3.7 12.3 1.0 CG D:GLU197 3.8 11.7 1.0 H3 D:MBN507 3.9 44.2 0.9 OE1 D:GLU197 3.9 19.2 1.0 ND1 D:HIS234 4.2 9.3 1.0 H4 D:MBN507 4.2 43.1 0.9 CG D:HIS234 4.2 9.4 1.0 O D:HOH677 4.3 9.2 1.0 CG D:GLU231 4.4 17.0 1.0 CG D:GLU134 4.4 8.6 1.0 C3 D:MBN507 4.6 36.8 0.9 ND1 D:HIS137 4.7 6.5 1.0 CB D:GLU197 4.7 9.2 1.0 O D:HOH601 4.7 38.6 1.0 C4 D:MBN507 4.8 36.0 0.9 CE1 D:HIS137 4.8 8.6 1.0 OE1 D:GLU104 4.9 10.4 1.0

J.F.Acheson, L.J.Bailey, T.C.Brunold, B.G.Fox. In-Crystal Reaction Cycle of A Toluene-Bound Diiron Hydroxylase. Nature V. 544 191 2017.
ISSN: ESSN 1476-4687
PubMed: 28346937
DOI: 10.1038/NATURE21681