Iron in PDB 5ue9: Wt Dhodb with Orotate Bound

All present enzymatic activity of Wt Dhodb with Orotate Bound:
1.3.1.14;

The structure of Wt Dhodb with Orotate Bound, PDB code: 5ue9 was solved by Y.A.Pompeu, J.D.Stewart, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.39 / 2.72
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	80.207, 151.911, 214.799, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 25.4

The structure of Wt Dhodb with Orotate Bound also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iron atom in the Wt Dhodb with Orotate Bound (pdb code 5ue9). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Wt Dhodb with Orotate Bound, PDB code: 5ue9:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Wt Dhodb with Orotate Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Wt Dhodb with Orotate Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe302 b:41.9 occ:1.00 FE1 B:FES302 0.0 41.9 1.0 S1 B:FES302 2.2 37.5 1.0 S2 B:FES302 2.2 38.0 1.0 SG B:CYS226 2.4 31.7 1.0 SG B:CYS231 2.5 35.8 1.0 FE2 B:FES302 3.0 41.6 1.0 CB B:CYS226 3.3 34.8 1.0 N B:CYS226 3.4 30.4 1.0 N B:CYS231 3.6 36.4 1.0 CB B:CYS231 3.6 28.4 1.0 N B:GLY227 3.7 40.3 1.0 CA B:CYS226 3.8 34.1 1.0 N B:TYR232 3.9 32.6 1.0 CA B:CYS231 4.0 34.5 1.0 N B:ALA233 4.1 31.6 1.0 C B:CYS226 4.2 38.0 1.0 N B:ALA230 4.2 38.5 1.0 N B:GLY229 4.3 34.6 1.0 C B:CYS231 4.3 35.3 1.0 C B:ALA225 4.5 34.5 1.0 SG B:CYS249 4.5 36.2 1.0 N B:ALA225 4.5 34.2 1.0 CB B:ALA233 4.5 25.5 1.0 CA B:GLY229 4.6 33.7 1.0 C B:GLY229 4.6 37.0 1.0 N B:ILE228 4.7 35.6 1.0 C B:ALA230 4.7 38.2 1.0 CA B:GLY227 4.7 37.5 1.0 CA B:TYR232 4.8 35.9 1.0 CB B:ALA225 4.9 32.4 1.0 CA B:ALA225 4.9 33.8 1.0 CA B:ALA233 4.9 32.2 1.0 C B:TYR232 5.0 37.8 1.0

Iron binding site 2 out of 4 in the Wt Dhodb with Orotate Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Wt Dhodb with Orotate Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe302 b:41.6 occ:1.00 FE2 B:FES302 0.0 41.6 1.0 S1 B:FES302 2.2 37.5 1.0 S2 B:FES302 2.2 38.0 1.0 SG B:CYS234 2.4 35.6 1.0 SG B:CYS249 2.6 36.2 1.0 FE1 B:FES302 3.0 41.9 1.0 CB B:CYS249 3.3 42.0 1.0 CB B:CYS234 3.7 36.6 1.0 N B:CYS249 4.1 37.2 1.0 N B:CYS234 4.1 33.6 1.0 CA B:CYS249 4.3 39.4 1.0 N B:GLY229 4.3 34.6 1.0 CA B:GLY229 4.4 33.7 1.0 CA B:CYS234 4.5 27.9 1.0 N B:ALA233 4.6 31.6 1.0 CB B:LYS247 4.6 29.2 1.0 SG B:CYS226 4.6 31.7 1.0 N B:GLY227 4.7 40.3 1.0 CA B:GLY227 4.9 37.5 1.0 CG B:MET224 5.0 27.3 1.0

Iron binding site 3 out of 4 in the Wt Dhodb with Orotate Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Wt Dhodb with Orotate Bound within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe302 b:37.2 occ:1.00 FE1 D:FES302 0.0 37.2 1.0 S1 D:FES302 2.2 27.9 1.0 S2 D:FES302 2.2 28.9 1.0 SG D:CYS226 2.5 43.1 1.0 SG D:CYS231 2.5 28.0 1.0 FE2 D:FES302 2.8 29.2 1.0 N D:CYS231 3.2 33.9 1.0 CB D:CYS231 3.3 31.1 1.0 CB D:CYS226 3.4 30.6 1.0 N D:CYS226 3.6 33.7 1.0 CA D:CYS231 3.6 31.0 1.0 N D:TYR232 3.7 33.8 1.0 N D:GLY227 3.8 31.1 1.0 N D:ALA230 3.9 31.9 1.0 CA D:CYS226 3.9 33.8 1.0 C D:CYS231 4.0 31.9 1.0 N D:GLY229 4.1 32.3 1.0 N D:ALA233 4.2 33.9 1.0 C D:ALA230 4.3 37.2 1.0 C D:CYS226 4.3 33.4 1.0 C D:GLY229 4.4 34.7 1.0 CA D:GLY229 4.4 30.1 1.0 N D:ILE228 4.6 28.6 1.0 CB D:ALA233 4.6 25.0 1.0 SG D:CYS249 4.6 28.8 1.0 C D:ALA225 4.7 28.4 1.0 CA D:ALA230 4.7 34.0 1.0 N D:ALA225 4.7 27.2 1.0 CA D:TYR232 4.8 31.7 1.0 CA D:GLY227 4.8 31.4 1.0 SG D:CYS234 4.9 29.4 1.0 O D:CYS231 5.0 30.3 1.0

Iron binding site 4 out of 4 in the Wt Dhodb with Orotate Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Wt Dhodb with Orotate Bound within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe302 b:29.2 occ:1.00 FE2 D:FES302 0.0 29.2 1.0 S1 D:FES302 2.2 27.9 1.0 S2 D:FES302 2.2 28.9 1.0 SG D:CYS234 2.5 29.4 1.0 SG D:CYS249 2.6 28.8 1.0 FE1 D:FES302 2.8 37.2 1.0 CB D:CYS249 3.5 24.3 1.0 CB D:CYS234 3.9 37.1 1.0 N D:GLY229 4.1 32.3 1.0 CA D:GLY229 4.2 30.1 1.0 N D:CYS234 4.3 32.3 1.0 N D:CYS249 4.3 32.9 1.0 CB D:LYS247 4.4 28.7 1.0 SG D:CYS226 4.4 43.1 1.0 N D:GLY227 4.5 31.1 1.0 CA D:CYS249 4.5 29.9 1.0 N D:ALA233 4.6 33.9 1.0 CA D:CYS234 4.7 36.7 1.0 CA D:GLY227 4.7 31.4 1.0 N D:ILE228 4.8 28.6 1.0 SG D:CYS231 4.8 28.0 1.0 CG D:LYS247 4.8 24.3 1.0 CG D:MET224 4.9 34.6 1.0 N D:TYR232 4.9 33.8 1.0 C D:GLY227 4.9 32.0 1.0 C D:GLY229 4.9 34.7 1.0

Y.A.Pompeu, J.D.Stewart. Isoleucine 74 Plays A Key Role in Controlling Electron Transfer Between Lactococcus Lactis Dihydroorotate Dehydrogenase 1B Subunits To Be Published.