Iron in PDB 3en1: Crystal Structure of Toluene 2,3-Dioxygenase

All present enzymatic activity of Crystal Structure of Toluene 2,3-Dioxygenase:
1.14.12.11;

The structure of Crystal Structure of Toluene 2,3-Dioxygenase, PDB code: 3en1 was solved by R.Friemann, K.Lee, E.N.Brown, D.T.Gibson, H.Eklund, S.Ramaswamy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 3.20
Space group	P 43 3 2
Cell size a, b, c (Å), α, β, γ (°)	234.531, 234.531, 234.531, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 20.8

The binding sites of Iron atom in the Crystal Structure of Toluene 2,3-Dioxygenase (pdb code 3en1). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Toluene 2,3-Dioxygenase, PDB code: 3en1:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Toluene 2,3-Dioxygenase


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 Toluene 2,3-Dioxygenase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe451 b:52.8 occ:1.00 NE2 A:HIS228 2.1 57.1 1.0 OD1 A:ASP376 2.2 50.5 1.0 NE2 A:HIS222 2.2 51.7 1.0 OD2 A:ASP376 2.3 49.7 1.0 CG A:ASP376 2.5 49.3 1.0 CE1 A:HIS228 2.9 57.9 1.0 OE1 A:GLN215 3.1 42.2 1.0 CD2 A:HIS222 3.1 51.9 1.0 CD2 A:HIS228 3.2 58.6 1.0 CE1 A:HIS222 3.3 51.5 1.0 CD A:GLN215 3.8 41.5 1.0 NE2 A:GLN215 3.9 40.7 1.0 CB A:ASP376 4.0 48.2 1.0 ND1 A:HIS228 4.1 59.5 1.0 CG A:HIS228 4.3 59.7 1.0 C3 A:MBN457 4.3 52.9 1.0 CG A:HIS222 4.3 51.7 1.0 C2 A:MBN457 4.3 52.7 1.0 ND1 A:HIS222 4.3 51.5 1.0 CE1 A:PHE366 4.7 43.5 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Toluene 2,3-Dioxygenase


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 Toluene 2,3-Dioxygenase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe452 b:46.4 occ:1.00 FE1 A:FES452 0.0 46.4 1.0 SG A:CYS116 2.0 45.9 1.0 S2 A:FES452 2.2 40.9 1.0 S1 A:FES452 2.2 45.2 1.0 SG A:CYS96 2.3 37.6 1.0 FE2 A:FES452 2.7 43.9 1.0 CB A:CYS116 3.0 46.3 1.0 CB A:CYS96 3.2 38.1 1.0 CB A:HIS98 4.2 39.7 1.0 CB A:MET101 4.3 37.4 1.0 N A:HIS119 4.3 43.0 1.0 CB A:TYR118 4.3 42.9 1.0 CA A:CYS116 4.4 46.4 1.0 ND1 A:HIS98 4.4 39.1 1.0 ND1 A:HIS119 4.6 44.2 1.0 CA A:CYS96 4.6 38.1 1.0 CB A:TRP121 4.7 39.2 1.0 C A:CYS116 4.8 46.6 1.0 CG A:HIS98 4.8 39.3 1.0 N A:TYR118 4.8 44.4 1.0 N A:MET101 4.8 38.1 1.0 N A:ARG99 4.9 40.0 1.0 CG A:TRP121 4.9 38.1 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Toluene 2,3-Dioxygenase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Toluene 2,3-Dioxygenase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe452 b:43.9 occ:1.00 FE2 A:FES452 0.0 43.9 1.0 ND1 A:HIS98 2.1 39.1 1.0 S1 A:FES452 2.1 45.2 1.0 S2 A:FES452 2.1 40.9 1.0 ND1 A:HIS119 2.2 44.2 1.0 FE1 A:FES452 2.7 46.4 1.0 CG A:HIS98 3.0 39.3 1.0 CG A:HIS119 3.1 43.0 1.0 CE1 A:HIS98 3.1 40.9 1.0 CE1 A:HIS119 3.2 44.6 1.0 CB A:HIS98 3.3 39.7 1.0 CB A:HIS119 3.3 42.5 1.0 N A:HIS119 3.7 43.0 1.0 CA A:HIS119 4.1 42.5 1.0 SG A:CYS96 4.1 37.6 1.0 CB A:TYR118 4.1 42.9 1.0 N A:ARG99 4.1 40.0 1.0 CD2 A:HIS98 4.2 39.9 1.0 SG A:CYS116 4.2 45.9 1.0 NE2 A:HIS98 4.2 40.7 1.0 CD2 A:HIS119 4.3 43.7 1.0 NE2 A:HIS119 4.3 43.6 1.0 CG A:TYR118 4.5 41.5 1.0 CA A:HIS98 4.5 39.9 1.0 CD1 A:TYR118 4.5 40.2 1.0 C A:TYR118 4.6 43.5 1.0 CB A:ARG99 4.6 40.6 1.0 C A:HIS98 4.7 40.1 1.0 C A:HIS119 4.8 42.1 1.0 CA A:TYR118 4.9 43.5 1.0 CA A:ARG99 5.0 40.3 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Toluene 2,3-Dioxygenase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Toluene 2,3-Dioxygenase within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe188 b:21.3 occ:0.33 NE2 B:HIS24 2.2 43.6 1.0 CD2 B:HIS24 3.1 45.6 1.0 CE1 B:HIS24 3.2 45.0 1.0 CG B:HIS24 4.3 46.5 1.0 ND1 B:HIS24 4.3 46.0 1.0 OE2 B:GLU27 4.3 52.4 1.0 OE1 B:GLU27 5.0 52.0 1.0

R.Friemann, K.Lee, E.N.Brown, D.T.Gibson, H.Eklund, S.Ramaswamy. Structures of the Multicomponent Rieske Non-Heme Iron Toluene 2,3-Dioxygenase Enzyme System Acta Crystallogr.,Sect.D V. 65 24 2009.
ISSN: ISSN 0907-4449
PubMed: 19153463
DOI: 10.1107/S0907444908036524