Iron in PDB 5tdu: Toluene 4-Monooxygenase (T4MOHD) Bound to Product After Turnover in Crystal

The structure of Toluene 4-Monooxygenase (T4MOHD) Bound to Product After Turnover in Crystal, PDB code: 5tdu 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)	47.85 / 1.74
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	99.237, 116.003, 180.721, 90.00, 90.00, 90.00
R / Rfree (%)	14 / 18

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

Iron binding site 1 out of 2 in the Toluene 4-Monooxygenase (T4MOHD) Bound to Product After Turnover in Crystal


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 (T4MOHD) Bound to Product After Turnover in Crystal within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:14.8 occ:1.00 HO1 A:PCR503 1.5 34.9 0.9 OE2 A:GLU104 2.1 16.8 1.0 OE1 A:GLU134 2.1 13.5 1.0 ND1 A:HIS137 2.2 10.4 1.0 O A:HOH661 2.2 17.0 1.0 O A:HOH621 2.3 15.4 1.0 OH A:PCR503 2.3 29.1 0.9 CD A:GLU104 3.1 17.1 1.0 CE1 A:HIS137 3.1 10.3 1.0 CZ A:PCR503 3.1 29.4 0.9 CD A:GLU134 3.1 13.2 1.0 FE A:FE502 3.2 18.2 1.0 CG A:HIS137 3.2 11.2 1.0 HE21 A:PCR503 3.4 35.5 0.9 OE2 A:GLU134 3.4 13.3 1.0 OE1 A:GLU104 3.4 16.8 1.0 CE2 A:PCR503 3.5 29.6 0.9 CB A:HIS137 3.6 12.2 1.0 CE1 A:PCR503 4.0 29.8 0.9 HE11 A:PCR503 4.2 35.7 0.9 O A:HOH721 4.2 21.4 1.0 NE2 A:HIS137 4.2 10.6 1.0 OE2 A:GLU231 4.3 21.4 1.0 CD2 A:HIS137 4.3 10.9 1.0 CG A:GLU104 4.4 16.1 1.0 CG A:GLU134 4.5 12.4 1.0 CG2 A:ILE227 4.5 11.2 1.0 CE1 A:HIS234 4.5 13.5 1.0 CA A:GLU134 4.7 11.5 1.0 CD2 A:PCR503 4.7 29.4 0.9 NE2 A:HIS234 4.7 13.1 1.0 CB A:GLU104 4.7 14.4 1.0 CD A:GLU231 4.9 20.2 1.0 CB A:GLU134 4.9 11.8 1.0 OE2 A:GLU197 4.9 25.0 1.0

Iron binding site 2 out of 2 in the Toluene 4-Monooxygenase (T4MOHD) Bound to Product After Turnover in Crystal


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 (T4MOHD) Bound to Product After Turnover in Crystal within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:18.2 occ:1.00 OE2 A:GLU197 2.0 25.0 1.0 OE2 A:GLU231 2.0 21.4 1.0 O A:HOH621 2.1 15.4 1.0 OE2 A:GLU134 2.2 13.3 1.0 NE2 A:HIS234 2.3 13.1 1.0 OH A:PCR503 2.3 29.1 0.9 HO1 A:PCR503 2.5 34.9 0.9 CD A:GLU197 2.9 21.5 1.0 CE1 A:HIS234 3.0 13.5 1.0 CD A:GLU134 3.1 13.2 1.0 CD A:GLU231 3.1 20.2 1.0 FE A:FE501 3.2 14.8 1.0 CD2 A:HIS234 3.4 13.2 1.0 OE1 A:GLU134 3.4 13.5 1.0 CZ A:PCR503 3.5 29.4 0.9 O A:HOH616 3.6 17.1 1.0 OE1 A:GLU231 3.6 22.1 1.0 OE1 A:GLU197 3.7 23.5 1.0 CG A:GLU197 3.7 16.7 1.0 HE11 A:PCR503 4.0 35.7 0.9 CE1 A:PCR503 4.2 29.8 0.9 ND1 A:HIS234 4.2 11.4 1.0 CG A:GLU231 4.3 16.9 1.0 O A:HOH661 4.4 17.0 1.0 HE21 A:PCR503 4.4 35.5 0.9 CG A:HIS234 4.4 12.0 1.0 CG A:GLU134 4.4 12.4 1.0 CE2 A:PCR503 4.5 29.6 0.9 CA A:GLU231 4.6 11.2 1.0 CB A:GLU231 4.6 12.3 1.0 CB A:GLU197 4.7 13.7 1.0 ND1 A:HIS137 4.7 10.4 1.0 O A:HOH721 4.8 21.4 1.0 CE1 A:HIS137 4.8 10.3 1.0 OE2 A:GLU104 4.9 16.8 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