Iron in PDB 5tdt: Oxygenated Toluene Intermediate in Toluene 4-Monooxygenase (T4MOHD) After Reaction in the Crystal

The structure of Oxygenated Toluene Intermediate in Toluene 4-Monooxygenase (T4MOHD) After Reaction in the Crystal, PDB code: 5tdt 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)	29.48 / 1.82
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	99.898, 116.253, 181.607, 90.00, 90.00, 90.00
R / Rfree (%)	15.3 / 18.7

The binding sites of Iron atom in the Oxygenated Toluene Intermediate in Toluene 4-Monooxygenase (T4MOHD) After Reaction in the Crystal (pdb code 5tdt). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Oxygenated Toluene Intermediate in Toluene 4-Monooxygenase (T4MOHD) After Reaction in the Crystal, PDB code: 5tdt:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Oxygenated Toluene Intermediate in Toluene 4-Monooxygenase (T4MOHD) After Reaction in the Crystal


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Oxygenated Toluene Intermediate in Toluene 4-Monooxygenase (T4MOHD) After Reaction in the Crystal within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe505 b:15.7 occ:1.00 O A:HOH674 2.0 18.2 1.0 OE1 A:GLU134 2.1 14.2 1.0 OE2 A:GLU104 2.1 13.8 1.0 O A:HOH632 2.1 13.7 1.0 ND1 A:HIS137 2.2 14.9 1.0 O1 A:PER501 2.5 20.8 0.7 O2 A:PER501 2.7 29.0 0.7 CD A:GLU134 3.1 17.4 1.0 CD A:GLU104 3.1 13.7 1.0 CE1 A:HIS137 3.1 14.4 1.0 FE A:FE506 3.3 21.4 1.0 CG A:HIS137 3.3 10.6 1.0 OE2 A:GLU134 3.3 14.4 1.0 OE1 A:GLU104 3.5 14.8 1.0 CB A:HIS137 3.7 12.5 1.0 C4 A:MBN502 3.8 29.5 0.9 C5 A:MBN502 4.0 22.6 0.9 O A:HOH702 4.3 20.5 1.0 NE2 A:HIS137 4.3 10.1 1.0 CD2 A:HIS137 4.4 9.6 1.0 CG A:GLU104 4.4 16.6 1.0 CG A:GLU134 4.5 13.4 1.0 OE2 A:GLU231 4.5 22.9 1.0 C3 A:MBN502 4.5 28.6 0.9 CG2 A:ILE227 4.6 11.1 1.0 CE1 A:HIS234 4.6 17.0 1.0 CA A:GLU134 4.7 14.6 1.0 CB A:GLU104 4.7 15.1 1.0 NE2 A:HIS234 4.8 16.8 1.0 C6 A:MBN502 4.9 17.8 0.9 CB A:GLU134 4.9 16.6 1.0 OE2 A:GLU197 4.9 25.6 1.0 CD A:GLU231 5.0 30.0 1.0

Iron binding site 2 out of 4 in the Oxygenated Toluene Intermediate in Toluene 4-Monooxygenase (T4MOHD) After Reaction in the Crystal


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Oxygenated Toluene Intermediate in Toluene 4-Monooxygenase (T4MOHD) After Reaction in the Crystal within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe506 b:21.4 occ:1.00 O A:HOH632 1.9 13.7 1.0 OE2 A:GLU197 1.9 25.6 1.0 OE2 A:GLU231 2.1 22.9 1.0 OE2 A:GLU134 2.1 14.4 1.0 NE2 A:HIS234 2.3 16.8 1.0 O2 A:PER501 2.7 29.0 0.7 O1 A:PER501 2.8 20.8 0.7 CD A:GLU197 2.9 21.5 1.0 CE1 A:HIS234 3.0 17.0 1.0 CD A:GLU134 3.1 17.4 1.0 CD A:GLU231 3.2 30.0 1.0 FE A:FE505 3.3 15.7 1.0 OE1 A:GLU134 3.4 14.2 1.0 CD2 A:HIS234 3.4 14.9 1.0 O A:HOH606 3.6 23.2 1.0 OE1 A:GLU197 3.7 24.2 1.0 OE1 A:GLU231 3.7 28.7 1.0 CG A:GLU197 3.8 17.2 1.0 C4 A:MBN502 3.8 29.5 0.9 ND1 A:HIS234 4.2 11.3 1.0 CG A:GLU231 4.4 21.1 1.0 O A:HOH674 4.4 18.2 1.0 CG A:GLU134 4.4 13.4 1.0 CG A:HIS234 4.5 11.5 1.0 C3 A:MBN502 4.5 28.6 0.9 CB A:GLU231 4.5 13.6 1.0 CA A:GLU231 4.6 18.4 1.0 CB A:GLU197 4.7 16.7 1.0 ND1 A:HIS137 4.7 14.9 1.0 C5 A:MBN502 4.8 22.6 0.9 CE1 A:HIS137 4.9 14.4 1.0 OE2 A:GLU104 4.9 13.8 1.0 O A:HOH702 4.9 20.5 1.0

Iron binding site 3 out of 4 in the Oxygenated Toluene Intermediate in Toluene 4-Monooxygenase (T4MOHD) After Reaction in the Crystal


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Oxygenated Toluene Intermediate in Toluene 4-Monooxygenase (T4MOHD) After Reaction in the Crystal within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe503 b:14.0 occ:1.00 O D:HOH638 2.1 12.8 1.0 OE1 D:GLU104 2.1 13.8 1.0 O D:HOH794 2.1 14.3 1.0 OE2 D:GLU134 2.2 15.4 1.0 ND1 D:HIS137 2.3 9.8 1.0 O D:HOH957 2.3 23.8 1.0 CD D:GLU104 3.1 15.4 1.0 CE1 D:HIS137 3.1 11.8 1.0 CD D:GLU134 3.2 13.2 1.0 FE D:FE504 3.2 18.8 1.0 CG D:HIS137 3.3 7.1 1.0 OE2 D:GLU104 3.4 14.0 1.0 OE1 D:GLU134 3.4 16.4 1.0 CB D:HIS137 3.7 8.4 1.0 O D:HOH756 4.2 18.6 1.0 NE2 D:HIS137 4.3 8.6 1.0 OE1 D:GLU231 4.3 20.8 1.0 CD2 D:HIS137 4.4 8.2 1.0 CG D:GLU104 4.4 14.2 1.0 CG2 D:ILE227 4.5 8.6 1.0 CG D:GLU134 4.6 6.8 1.0 CE1 D:HIS234 4.6 10.7 1.0 CB D:GLU104 4.7 12.3 1.0 CA D:GLU134 4.7 6.3 1.0 NE2 D:HIS234 4.8 10.3 1.0 OE2 D:GLU197 4.9 26.3 1.0 CD D:GLU231 4.9 30.8 1.0 CB D:GLU134 5.0 8.7 1.0

Iron binding site 4 out of 4 in the Oxygenated Toluene Intermediate in Toluene 4-Monooxygenase (T4MOHD) After Reaction in the Crystal


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Oxygenated Toluene Intermediate in Toluene 4-Monooxygenase (T4MOHD) After Reaction in the Crystal within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe504 b:18.8 occ:1.00 OE2 D:GLU197 1.9 26.3 1.0 OE1 D:GLU231 2.0 20.8 1.0 O D:HOH638 2.0 12.8 1.0 OE1 D:GLU134 2.2 16.4 1.0 NE2 D:HIS234 2.3 10.3 1.0 O D:HOH957 2.5 23.8 1.0 CD D:GLU197 2.9 20.7 1.0 CE1 D:HIS234 3.0 10.7 1.0 CD D:GLU231 3.1 30.8 1.0 CD D:GLU134 3.2 13.2 1.0 FE D:FE503 3.2 14.0 1.0 OE2 D:GLU134 3.4 15.4 1.0 CD2 D:HIS234 3.5 10.5 1.0 O D:HOH616 3.6 18.0 1.0 OE2 D:GLU231 3.6 29.4 1.0 OE1 D:GLU197 3.7 19.4 1.0 CG D:GLU197 3.8 17.7 1.0 O D:HOH794 4.2 14.3 1.0 ND1 D:HIS234 4.3 10.5 1.0 CG D:GLU231 4.3 19.9 1.0 CG D:HIS234 4.5 8.4 1.0 CG D:GLU134 4.5 6.8 1.0 CB D:GLU231 4.5 15.7 1.0 CA D:GLU231 4.5 13.8 1.0 CB D:GLU197 4.7 10.0 1.0 O D:HOH756 4.7 18.6 1.0 ND1 D:HIS137 4.8 9.8 1.0 CE1 D:HIS137 4.9 11.8 1.0 OE1 D:GLU104 4.9 13.8 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