Iron in PDB 1t0s: Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound

The structure of Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound, PDB code: 1t0s was solved by M.H.Sazinsky, J.Bard, A.Di Donato, S.J.Lippard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.47 / 2.20
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	183.242, 183.242, 67.671, 90.00, 90.00, 120.00
R / Rfree (%)	23.6 / 27.3

The structure of Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound also contains other interesting chemical elements:

Bromine

(Br)

6 atoms

The binding sites of Iron atom in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound (pdb code 1t0s). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound, PDB code: 1t0s:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe499 b:37.4 occ:1.00 O A:OH501 1.7 29.0 1.0 OE2 A:GLU197 1.8 27.1 1.0 OE2 A:GLU231 2.1 42.8 1.0 NE2 A:HIS234 2.2 32.5 1.0 O1 A:MCR502 2.2 50.4 1.0 OE2 A:GLU134 2.3 41.3 1.0 CD A:GLU231 2.9 44.0 1.0 CD A:GLU197 2.9 36.6 1.0 FE A:FE500 3.0 37.0 1.0 C1 A:MCR502 3.0 50.2 1.0 CE1 A:HIS234 3.0 30.0 1.0 OE1 A:GLU231 3.1 47.9 1.0 CD A:GLU134 3.1 38.2 1.0 OE1 A:GLU134 3.2 33.4 1.0 CD2 A:HIS234 3.3 29.9 1.0 O2 A:MCR502 3.5 52.5 1.0 CG A:GLU197 3.6 38.4 1.0 O A:HOH508 4.0 37.4 1.0 OE1 A:GLU197 4.0 35.3 1.0 C2 A:MCR502 4.0 48.3 1.0 ND1 A:HIS234 4.2 33.3 1.0 O A:HOH507 4.2 40.9 1.0 CG A:GLU231 4.3 41.8 1.0 CG A:HIS234 4.4 32.0 1.0 ND1 A:HIS137 4.5 29.3 1.0 CE1 A:HIS137 4.6 32.6 1.0 CG A:GLU134 4.6 35.8 1.0 CB A:GLU197 4.7 42.2 1.0 OE1 A:GLU104 4.7 35.5 1.0 CA A:GLU231 4.9 40.6 1.0

Iron binding site 2 out of 2 in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase with 4- Bromophenol Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:37.0 occ:1.00 O1 A:MCR502 2.0 50.4 1.0 O A:OH501 2.1 29.0 1.0 ND1 A:HIS137 2.1 29.3 1.0 OE1 A:GLU134 2.3 33.4 1.0 O A:HOH507 2.3 40.9 1.0 OE1 A:GLU104 2.4 35.5 1.0 CE1 A:HIS137 2.9 32.6 1.0 FE A:FE499 3.0 37.4 1.0 C1 A:MCR502 3.1 50.2 1.0 OE2 A:GLU104 3.1 32.5 1.0 CD A:GLU104 3.1 34.4 1.0 CG A:HIS137 3.3 32.2 1.0 CD A:GLU134 3.3 38.2 1.0 O2 A:MCR502 3.6 52.5 1.0 OE2 A:GLU134 3.6 41.3 1.0 CB A:HIS137 3.8 31.0 1.0 OE1 A:GLU231 3.8 47.9 1.0 NE2 A:HIS137 4.1 31.4 1.0 C2 A:MCR502 4.3 48.3 1.0 CD2 A:HIS137 4.3 29.9 1.0 OE2 A:GLU231 4.4 42.8 1.0 CD A:GLU231 4.5 44.0 1.0 CG A:GLU104 4.5 34.0 1.0 OE2 A:GLU197 4.6 27.1 1.0 NE2 A:HIS234 4.7 32.5 1.0 CG2 A:ILE227 4.7 46.8 1.0 CG A:GLU134 4.7 35.8 1.0 CE1 A:HIS234 4.7 30.0 1.0 CA A:GLU134 4.8 33.5 1.0 CB A:GLU104 5.0 33.0 1.0

M.H.Sazinsky, J.Bard, A.Di Donato, S.J.Lippard. Crystal Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase From Pseudomonas Stutzeri OX1: Insight Into the Substrate Specificity, Substrate Channeling, and Active Site Tuning of Multicomponent Monooxygenases. J.Biol.Chem. V. 279 30600 2004.
ISSN: ISSN 0021-9258
PubMed: 15096510
DOI: 10.1074/JBC.M400710200