Iron in PDB 1tmx: Crystal Structure of Hydroxyquinol 1,2-Dioxygenase From Nocardioides Simplex 3E

All present enzymatic activity of Crystal Structure of Hydroxyquinol 1,2-Dioxygenase From Nocardioides Simplex 3E:
1.13.11.37;

The structure of Crystal Structure of Hydroxyquinol 1,2-Dioxygenase From Nocardioides Simplex 3E, PDB code: 1tmx was solved by M.Ferraroni, V.M.Travkin, J.Seifert, M.Schlomann, L.Golovleva, A.Scozzafava, F.Briganti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.75
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.283, 84.978, 83.923, 90.00, 92.84, 90.00
R / Rfree (%)	19.3 / 24.7

The structure of Crystal Structure of Hydroxyquinol 1,2-Dioxygenase From Nocardioides Simplex 3E also contains other interesting chemical elements:

Copper	(Cu)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Iron atom in the Crystal Structure of Hydroxyquinol 1,2-Dioxygenase From Nocardioides Simplex 3E (pdb code 1tmx). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Hydroxyquinol 1,2-Dioxygenase From Nocardioides Simplex 3E, PDB code: 1tmx:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Hydroxyquinol 1,2-Dioxygenase From Nocardioides Simplex 3E


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Hydroxyquinol 1,2-Dioxygenase From Nocardioides Simplex 3E within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe861 b:19.8 occ:1.00 OH A:TYR164 1.9 20.7 1.0 OH A:TYR197 2.0 17.9 1.0 NE2 A:HIS221 2.1 18.1 1.0 O1 A:BEZ881 2.1 21.7 1.0 NE2 A:HIS223 2.2 17.3 1.0 O2 A:BEZ881 2.6 22.6 1.0 C A:BEZ881 2.7 21.2 1.0 CZ A:TYR164 3.0 18.4 1.0 CE1 A:HIS221 3.0 16.7 1.0 CE1 A:HIS223 3.1 20.4 1.0 CZ A:TYR197 3.2 22.6 1.0 CD2 A:HIS221 3.2 15.7 1.0 CD2 A:HIS223 3.3 18.5 1.0 CE1 A:TYR164 3.5 20.0 1.0 CE2 A:TYR197 3.6 22.3 1.0 O A:HOH909 4.0 17.7 1.0 CE2 A:TYR164 4.0 18.7 1.0 C1 A:BEZ881 4.1 21.8 1.0 ND1 A:HIS221 4.2 15.6 1.0 NH1 A:ARG218 4.2 18.8 1.0 ND1 A:HIS223 4.2 19.9 1.0 CG A:HIS221 4.3 15.6 1.0 CE1 A:TYR197 4.3 22.5 1.0 CG A:HIS223 4.4 18.9 1.0 O A:HOH908 4.5 20.0 1.0 C6 A:BEZ881 4.8 21.8 1.0 CD1 A:TYR164 4.9 18.9 1.0 C2 A:BEZ881 4.9 22.1 1.0 CD2 A:TYR197 5.0 23.6 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Hydroxyquinol 1,2-Dioxygenase From Nocardioides Simplex 3E


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Hydroxyquinol 1,2-Dioxygenase From Nocardioides Simplex 3E within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe862 b:23.8 occ:1.00 OH B:TYR164 1.9 23.0 1.0 OH B:TYR197 2.0 29.6 1.0 NE2 B:HIS221 2.2 22.2 1.0 NE2 B:HIS223 2.2 21.9 1.0 O1 B:BEZ882 2.3 25.2 0.6 O2 B:BEZ882 2.6 28.0 0.6 C B:BEZ882 2.8 26.9 0.6 CZ B:TYR164 2.9 24.4 1.0 CE1 B:HIS223 3.1 24.5 1.0 CE1 B:HIS221 3.2 18.6 1.0 CZ B:TYR197 3.2 28.0 1.0 CD2 B:HIS223 3.2 24.4 1.0 CD2 B:HIS221 3.2 21.3 1.0 CE1 B:TYR164 3.5 25.6 1.0 CE2 B:TYR197 3.6 28.7 1.0 O B:HOH908 3.9 21.5 1.0 CE2 B:TYR164 4.0 25.1 1.0 NH1 B:ARG218 4.2 27.0 1.0 ND1 B:HIS223 4.3 21.6 1.0 C1 B:BEZ882 4.3 27.5 0.6 ND1 B:HIS221 4.3 19.8 1.0 CG B:HIS223 4.3 22.3 1.0 CG B:HIS221 4.3 20.0 1.0 O B:HOH948 4.3 23.1 1.0 CE1 B:TYR197 4.4 26.8 1.0 CD1 B:TYR164 4.8 27.8 1.0 NE2 B:HIS237 4.9 23.6 1.0 CD2 B:TYR197 4.9 25.1 1.0

M.Ferraroni, J.Seifert, V.M.Travkin, M.Thiel, S.Kaschabek, A.Scozzafava, L.Golovleva, M.Schlomann, F.Briganti. Crystal Structure of the Hydroxyquinol 1,2-Dioxygenase From Nocardioides Simplex 3E, A Key Enzyme Involved in Polychlorinated Aromatics Biodegradation. J.Biol.Chem. V. 280 21144 2005.
ISSN: ISSN 0021-9258
PubMed: 15772073
DOI: 10.1074/JBC.M500666200