Iron in PDB 5tdv: Intermediate O2 Diiron Complex in the Q228A Variant of Toluene 4- Moonoxygenase (T4MOHD)

The structure of Intermediate O2 Diiron Complex in the Q228A Variant of Toluene 4- Moonoxygenase (T4MOHD), PDB code: 5tdv was solved by L.J.Bailey, 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)	42.28 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	100.293, 115.757, 181.654, 90.00, 90.00, 90.00
R / Rfree (%)	15.3 / 19.5

The binding sites of Iron atom in the Intermediate O2 Diiron Complex in the Q228A Variant of Toluene 4- Moonoxygenase (T4MOHD) (pdb code 5tdv). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Intermediate O2 Diiron Complex in the Q228A Variant of Toluene 4- Moonoxygenase (T4MOHD), PDB code: 5tdv:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Intermediate O2 Diiron Complex in the Q228A Variant of Toluene 4- Moonoxygenase (T4MOHD)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Intermediate O2 Diiron Complex in the Q228A Variant of Toluene 4- Moonoxygenase (T4MOHD) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:17.8 occ:1.00 OE2 A:GLU104 2.1 20.2 1.0 OE1 A:GLU134 2.1 16.4 1.0 OE1 A:GLU231 2.2 23.1 1.0 ND1 A:HIS137 2.3 11.0 1.0 O2 A:PER601 2.3 25.4 1.0 O A:HOH733 2.4 20.3 1.0 CD A:GLU104 3.1 21.8 1.0 CD A:GLU134 3.1 15.2 1.0 CE1 A:HIS137 3.2 12.5 1.0 FE A:FE603 3.3 23.4 1.0 CG A:HIS137 3.3 11.0 1.0 CD A:GLU231 3.3 33.4 1.0 OE2 A:GLU134 3.4 19.7 1.0 OE1 A:GLU104 3.4 23.0 1.0 O A:HOH786 3.6 42.4 1.0 CB A:HIS137 3.6 11.9 1.0 O1 A:PER601 3.7 35.5 1.0 OE2 A:GLU231 4.1 32.4 1.0 CG A:GLU231 4.2 33.3 1.0 NE2 A:HIS137 4.3 11.3 1.0 CG A:GLU104 4.4 19.2 1.0 CD2 A:HIS137 4.4 10.3 1.0 CG A:GLU134 4.5 14.0 1.0 CG2 A:ILE227 4.6 11.5 1.0 CB A:GLU104 4.7 17.9 1.0 CA A:GLU134 4.7 13.2 1.0 CE1 A:HIS234 4.7 20.3 1.0 NE2 A:HIS234 4.8 19.1 1.0 CB A:GLU134 4.9 10.6 1.0 OE1 A:GLU197 4.9 31.4 1.0

Iron binding site 2 out of 4 in the Intermediate O2 Diiron Complex in the Q228A Variant of Toluene 4- Moonoxygenase (T4MOHD)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Intermediate O2 Diiron Complex in the Q228A Variant of Toluene 4- Moonoxygenase (T4MOHD) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:23.4 occ:1.00 OE1 A:GLU197 1.9 31.4 1.0 OE2 A:GLU134 2.0 19.7 1.0 OE1 A:GLU231 2.1 23.1 1.0 OE2 A:GLU231 2.2 32.4 1.0 NE2 A:HIS234 2.3 19.1 1.0 CD A:GLU231 2.4 33.4 1.0 O2 A:PER601 2.6 25.4 1.0 CD A:GLU197 2.8 25.7 1.0 CD A:GLU134 3.0 15.2 1.0 CE1 A:HIS234 3.1 20.3 1.0 O1 A:PER601 3.2 35.5 1.0 FE A:FE602 3.3 17.8 1.0 OE1 A:GLU134 3.3 16.4 1.0 O A:HOH724 3.4 28.4 1.0 CD2 A:HIS234 3.4 18.6 1.0 OE2 A:GLU197 3.6 32.6 1.0 CG A:GLU197 3.7 18.3 1.0 CG A:GLU231 3.9 33.3 1.0 O A:HOH786 3.9 42.4 1.0 ND1 A:HIS234 4.3 19.8 1.0 CG A:GLU134 4.3 14.0 1.0 CG A:HIS234 4.5 16.9 1.0 CB A:GLU231 4.6 20.7 1.0 O A:HOH733 4.6 20.3 1.0 ND1 A:HIS137 4.7 11.0 1.0 CB A:GLU197 4.7 16.8 1.0 CA A:GLU231 4.8 17.0 1.0 CE1 A:HIS137 4.9 12.5 1.0 OE2 A:GLU104 4.9 20.2 1.0

Iron binding site 3 out of 4 in the Intermediate O2 Diiron Complex in the Q228A Variant of Toluene 4- Moonoxygenase (T4MOHD)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Intermediate O2 Diiron Complex in the Q228A Variant of Toluene 4- Moonoxygenase (T4MOHD) within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe602 b:15.6 occ:1.00 ND1 D:HIS137 2.1 9.2 1.0 OE1 D:GLU231 2.1 18.8 0.8 OE1 D:GLU104 2.1 26.1 1.0 OE2 D:GLU134 2.1 20.0 1.0 O2 D:PER601 2.4 29.7 1.0 O D:HOH738 2.4 16.6 1.0 CE1 D:HIS137 3.0 9.3 1.0 CD D:GLU104 3.1 20.3 1.0 FE D:FE603 3.2 23.9 1.0 CD D:GLU134 3.2 15.9 1.0 CG D:HIS137 3.2 8.9 1.0 CD D:GLU231 3.2 30.4 0.8 OE2 D:GLU104 3.4 23.1 1.0 OE1 D:GLU134 3.5 22.4 1.0 O1 D:PER601 3.5 47.3 1.0 CB D:HIS137 3.6 9.1 1.0 O D:HOH701 3.7 30.0 1.0 OE2 D:GLU231 3.9 31.9 0.8 OE2 D:GLU231 4.0 29.2 0.2 NE2 D:HIS137 4.1 13.6 1.0 CG D:GLU231 4.2 25.1 0.8 CD2 D:HIS137 4.3 9.6 1.0 OE1 D:GLU231 4.4 31.3 0.2 CG D:GLU104 4.5 20.9 1.0 CD D:GLU231 4.5 29.5 0.2 CG D:GLU134 4.5 8.5 1.0 CG2 D:ILE227 4.5 10.7 1.0 CA D:GLU134 4.7 9.5 1.0 CE1 D:HIS234 4.7 18.3 1.0 OE2 D:GLU197 4.7 34.4 1.0 CB D:GLU104 4.8 21.1 1.0 CB D:GLU134 4.8 8.7 1.0 NE2 D:HIS234 4.8 16.6 1.0

Iron binding site 4 out of 4 in the Intermediate O2 Diiron Complex in the Q228A Variant of Toluene 4- Moonoxygenase (T4MOHD)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Intermediate O2 Diiron Complex in the Q228A Variant of Toluene 4- Moonoxygenase (T4MOHD) within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe603 b:23.9 occ:1.00 OE2 D:GLU231 1.8 29.2 0.2 OE2 D:GLU197 1.9 34.4 1.0 OE1 D:GLU231 2.1 18.8 0.8 OE1 D:GLU134 2.1 22.4 1.0 OE2 D:GLU231 2.2 31.9 0.8 NE2 D:HIS234 2.4 16.6 1.0 CD D:GLU231 2.4 30.4 0.8 O2 D:PER601 2.5 29.7 1.0 CD D:GLU197 2.8 33.4 1.0 CD D:GLU231 2.9 29.5 0.2 CD D:GLU134 3.0 15.9 1.0 CE1 D:HIS234 3.1 18.3 1.0 FE D:FE602 3.2 15.6 1.0 OE2 D:GLU134 3.2 20.0 1.0 OE1 D:GLU231 3.2 31.3 0.2 O D:HOH719 3.3 25.2 1.0 OE1 D:GLU197 3.4 33.7 1.0 CD2 D:HIS234 3.5 17.9 1.0 O1 D:PER601 3.6 47.3 1.0 O D:HOH701 3.6 30.0 1.0 CG D:GLU197 3.9 26.8 1.0 CG D:GLU231 3.9 25.1 0.8 CG D:GLU231 4.2 25.9 0.2 ND1 D:HIS234 4.3 14.3 1.0 CG D:GLU134 4.4 8.5 1.0 O D:HOH738 4.5 16.6 1.0 CB D:GLU231 4.5 19.5 0.8 CG D:HIS234 4.5 16.3 1.0 ND1 D:HIS137 4.6 9.2 1.0 CB D:GLU231 4.7 20.9 0.2 CE1 D:HIS137 4.7 9.3 1.0 CA D:GLU231 4.7 17.3 0.8 CA D:GLU231 4.7 18.9 0.2 CB D:GLU197 4.7 20.3 1.0 OE1 D:GLU104 4.9 26.1 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