Iron in PDB 4emj: Complex Between the Reductase and Ferredoxin Components of Toluene Dioxygenase

The structure of Complex Between the Reductase and Ferredoxin Components of Toluene Dioxygenase, PDB code: 4emj was solved by T.Y.Lin, T.Werther, J.H.Jeoung, H.Dobbek, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.07 / 2.40
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	120.290, 120.290, 60.420, 90.00, 90.00, 120.00
R / Rfree (%)	16.9 / 23.4

The binding sites of Iron atom in the Complex Between the Reductase and Ferredoxin Components of Toluene Dioxygenase (pdb code 4emj). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Complex Between the Reductase and Ferredoxin Components of Toluene Dioxygenase, PDB code: 4emj:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Complex Between the Reductase and Ferredoxin Components of Toluene Dioxygenase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Complex Between the Reductase and Ferredoxin Components of Toluene Dioxygenase within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:25.5 occ:1.00 FE1 B:FES201 0.0 25.5 1.0 ND1 B:HIS44 2.1 27.2 1.0 S1 B:FES201 2.2 26.9 1.0 S2 B:FES201 2.2 29.8 1.0 ND1 B:HIS64 2.3 41.2 1.0 HB2 B:HIS64 2.5 41.6 1.0 HB3 B:HIS44 2.8 30.5 1.0 FE2 B:FES201 2.9 24.8 1.0 CG B:HIS64 3.1 41.5 1.0 CE1 B:HIS44 3.1 27.6 1.0 CG B:HIS44 3.1 29.2 1.0 CB B:HIS64 3.2 38.2 1.0 HE1 B:HIS44 3.2 33.5 1.0 HG2 B:PRO79 3.3 31.2 1.0 CE1 B:HIS64 3.3 39.4 1.0 CB B:HIS44 3.5 27.2 1.0 HE1 B:HIS64 3.6 44.5 1.0 HG3 B:PRO79 3.6 31.2 1.0 H B:HIS64 3.7 43.9 1.0 HD23 B:LEU63 3.7 41.2 1.0 HB3 B:HIS64 3.8 41.6 1.0 HB3 B:LEU63 3.9 43.8 1.0 CG B:PRO79 3.9 25.5 1.0 N B:HIS64 4.1 40.1 1.0 HA3 B:GLY45 4.1 29.0 1.0 HB2 B:HIS44 4.1 30.5 1.0 C B:HIS44 4.2 29.6 1.0 CA B:HIS64 4.2 37.9 1.0 NE2 B:HIS44 4.2 28.9 1.0 CD2 B:HIS64 4.2 41.4 1.0 CD2 B:HIS44 4.3 29.9 1.0 HG B:LEU63 4.3 44.0 1.0 N B:GLY45 4.3 24.0 1.0 NE2 B:HIS64 4.3 40.1 1.0 O B:HIS44 4.4 30.8 1.0 CA B:HIS44 4.4 27.3 1.0 SG B:CYS42 4.4 35.5 1.0 H B:GLY45 4.6 31.2 1.0 CD2 B:LEU63 4.6 42.3 1.0 H B:GLY66 4.6 29.5 1.0 HD2 B:PRO79 4.7 29.9 1.0 SG B:CYS61 4.7 33.0 1.0 CB B:LEU63 4.7 44.2 1.0 O B:HOH309 4.7 25.2 1.0 CG B:LEU63 4.7 43.8 1.0 CA B:GLY45 4.8 22.5 1.0 C B:HIS64 4.8 39.5 1.0 HB2 B:PRO79 4.9 32.0 1.0 CD B:PRO79 4.9 25.0 1.0 H B:HIS44 4.9 31.9 1.0 HD21 B:LEU63 5.0 41.2 1.0 HB3 B:CYS61 5.0 34.4 1.0 HE2 B:HIS44 5.0 35.9 1.0 HA B:HIS64 5.0 40.5 1.0

Iron binding site 2 out of 2 in the Complex Between the Reductase and Ferredoxin Components of Toluene Dioxygenase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Complex Between the Reductase and Ferredoxin Components of Toluene Dioxygenase within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:24.8 occ:1.00 FE2 B:FES201 0.0 24.8 1.0 S1 B:FES201 2.2 26.9 1.0 S2 B:FES201 2.2 29.8 1.0 SG B:CYS42 2.2 35.5 1.0 SG B:CYS61 2.3 33.0 1.0 FE1 B:FES201 2.9 25.5 1.0 HB3 B:CYS61 3.0 34.4 1.0 CB B:CYS61 3.0 33.3 1.0 HB2 B:CYS61 3.1 34.4 1.0 HB3 B:CYS42 3.2 35.0 1.0 HB3 B:HIS44 3.2 30.5 1.0 CB B:CYS42 3.3 31.7 1.0 HB2 B:CYS42 3.4 35.0 1.0 HB3 B:LEU63 3.6 43.8 1.0 HB3 B:TRP47 3.8 33.2 1.0 H B:HIS64 3.9 43.9 1.0 H B:HIS44 4.1 31.9 1.0 H B:GLY45 4.2 31.2 1.0 H B:GLY66 4.2 29.5 1.0 CB B:HIS44 4.2 27.2 1.0 HB2 B:HIS64 4.3 41.6 1.0 HD23 B:LEU63 4.3 41.2 1.0 H B:LEU63 4.4 39.1 1.0 CA B:CYS61 4.5 36.2 1.0 N B:GLY45 4.5 24.0 1.0 HE1 B:PHE68 4.5 26.9 1.0 CB B:LEU63 4.5 44.2 1.0 ND1 B:HIS44 4.6 27.2 1.0 HA3 B:GLY66 4.6 29.2 1.0 N B:HIS64 4.7 40.1 1.0 CB B:TRP47 4.7 30.9 1.0 HB2 B:HIS44 4.7 30.5 1.0 HB2 B:TRP47 4.7 33.2 1.0 CA B:CYS42 4.7 32.9 1.0 HD1 B:TRP47 4.7 35.0 1.0 HB2 B:LEU63 4.8 43.8 1.0 HA B:CYS61 4.8 38.8 1.0 ND1 B:HIS64 4.8 41.2 1.0 N B:HIS44 4.8 28.8 1.0 HA3 B:GLY45 4.9 29.0 1.0 CG B:HIS44 4.9 29.2 1.0 CA B:HIS44 4.9 27.3 1.0 H B:PHE65 4.9 37.1 1.0 HG2 B:PRO79 4.9 31.2 1.0 C B:HIS44 4.9 29.6 1.0 N B:GLY66 4.9 25.6 1.0 HD23 B:LEU49 5.0 30.9 1.0

T.Y.Lin, T.Werther, J.H.Jeoung, H.Dobbek. Suppression of Electron Transfer to Dioxygen By Charge Transfer and Electron Transfer Complexes in the Fad-Dependent Reductase Component of Toluene Dioxygenase. J.Biol.Chem. V. 287 38338 2012.
ISSN: ISSN 0021-9258
PubMed: 22992736
DOI: 10.1074/JBC.M112.374918