Iron in PDB 4bgl: Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus

The structure of Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus, PDB code: 4bgl was solved by T.M.Bandeiras, J.V.Rodrigues, C.M.Sousa, A.R.Barradas, F.G.Pinho, A.F.Pinto, M.Teixeira, P.M.Matias, C.V.Romao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	70.10 / 1.90
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	75.723, 75.723, 185.443, 90.00, 90.00, 90.00
R / Rfree (%)	17.864 / 20.947

The binding sites of Iron atom in the Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus (pdb code 4bgl). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus, PDB code: 4bgl:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1001 b:23.6 occ:1.00 NE2 A:HIS14 2.0 28.5 1.0 NE2 A:HIS46 2.0 21.2 1.0 ND1 A:HIS113 2.0 23.8 1.0 NE2 A:HIS40 2.0 21.8 1.0 OE2 A:GLU12 2.3 36.6 1.0 SG A:CYS110 2.4 19.7 1.0 CE1 A:HIS40 2.9 21.5 1.0 CE1 A:HIS113 2.9 25.4 1.0 CE1 A:HIS46 2.9 24.3 1.0 CE1 A:HIS14 3.0 27.8 1.0 CD2 A:HIS14 3.1 24.0 1.0 CD2 A:HIS46 3.1 18.2 1.0 CG A:HIS113 3.1 19.1 1.0 CD2 A:HIS40 3.2 23.6 1.0 CD A:GLU12 3.6 42.1 1.0 CB A:CYS110 3.6 18.6 1.0 CB A:HIS113 3.6 20.3 1.0 NE2 A:HIS113 4.1 26.5 1.0 ND1 A:HIS40 4.1 22.8 1.0 ND1 A:HIS46 4.1 22.2 1.0 ND1 A:HIS14 4.1 23.5 1.0 CG A:HIS14 4.2 26.1 1.0 CD2 A:HIS113 4.2 26.4 1.0 CG A:HIS46 4.2 20.6 1.0 CG A:HIS40 4.2 23.3 1.0 CG A:GLU12 4.4 39.0 1.0 OE1 A:GLU12 4.4 42.9 1.0 CG1 A:ILE112 4.6 19.1 1.0 N A:HIS113 4.7 19.7 1.0 CA A:HIS113 4.7 18.7 1.0 CA A:CYS110 4.9 16.8 1.0

Iron binding site 2 out of 4 in the Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1001 b:19.7 occ:1.00 NE2 B:HIS14 2.0 22.9 1.0 NE2 B:HIS40 2.0 22.2 1.0 ND1 B:HIS113 2.1 22.5 1.0 NE2 B:HIS46 2.1 19.2 1.0 OE2 B:GLU12 2.4 27.9 1.0 SG B:CYS110 2.4 18.8 1.0 CE1 B:HIS40 2.9 18.6 1.0 CE1 B:HIS14 2.9 22.7 1.0 CE1 B:HIS113 3.0 25.5 1.0 CE1 B:HIS46 3.0 21.0 1.0 CD2 B:HIS14 3.1 23.3 1.0 CD2 B:HIS40 3.2 19.1 1.0 CG B:HIS113 3.2 21.6 1.0 CD2 B:HIS46 3.2 17.4 1.0 CB B:CYS110 3.6 17.2 1.0 CD B:GLU12 3.6 34.2 1.0 CB B:HIS113 3.6 17.4 1.0 ND1 B:HIS40 4.1 19.8 1.0 ND1 B:HIS14 4.1 24.1 1.0 NE2 B:HIS113 4.1 25.8 1.0 ND1 B:HIS46 4.2 18.2 1.0 CG B:HIS14 4.2 24.0 1.0 CG B:HIS40 4.2 19.2 1.0 CD2 B:HIS113 4.3 24.4 1.0 CG B:HIS46 4.3 19.7 1.0 OE1 B:GLU12 4.4 34.5 1.0 CG B:GLU12 4.5 33.1 1.0 N B:HIS113 4.6 18.3 1.0 CG1 B:ILE112 4.6 19.6 1.0 CA B:HIS113 4.8 18.4 1.0 CD1 B:ILE48 4.9 18.5 1.0 CA B:CYS110 4.9 16.4 1.0

Iron binding site 3 out of 4 in the Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe1001 b:17.1 occ:1.00 NE2 C:HIS14 2.0 14.5 1.0 NE2 C:HIS46 2.0 14.5 1.0 NE2 C:HIS40 2.0 14.6 1.0 ND1 C:HIS113 2.1 20.4 1.0 OE2 C:GLU12 2.3 24.6 1.0 SG C:CYS110 2.4 17.1 1.0 CE1 C:HIS46 2.9 17.3 1.0 CE1 C:HIS113 2.9 19.5 1.0 CE1 C:HIS40 3.0 18.5 1.0 CD2 C:HIS14 3.0 17.2 1.0 CE1 C:HIS14 3.0 19.4 1.0 CD2 C:HIS40 3.1 17.2 1.0 CD2 C:HIS46 3.2 14.0 1.0 CG C:HIS113 3.2 16.4 1.0 CD C:GLU12 3.5 28.9 1.0 CB C:CYS110 3.6 17.0 1.0 CB C:HIS113 3.6 14.1 1.0 ND1 C:HIS46 4.1 18.0 1.0 NE2 C:HIS113 4.1 17.8 1.0 ND1 C:HIS40 4.1 18.8 1.0 ND1 C:HIS14 4.1 19.2 1.0 CG C:HIS14 4.2 17.0 1.0 CG C:HIS40 4.2 15.8 1.0 CG C:HIS46 4.2 17.1 1.0 CD2 C:HIS113 4.3 21.0 1.0 OE1 C:GLU12 4.4 31.8 1.0 CG C:GLU12 4.4 27.1 1.0 CG1 C:ILE112 4.5 15.0 1.0 N C:HIS113 4.6 15.3 1.0 CA C:HIS113 4.8 13.5 1.0 CD1 C:ILE48 4.9 15.2 1.0 CA C:CYS110 5.0 15.4 1.0

Iron binding site 4 out of 4 in the Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe1001 b:19.2 occ:1.00 NE2 D:HIS46 2.0 17.8 1.0 NE2 D:HIS14 2.0 17.4 1.0 ND1 D:HIS113 2.0 23.1 1.0 NE2 D:HIS40 2.1 17.7 1.0 OE2 D:GLU12 2.3 26.5 1.0 SG D:CYS110 2.4 18.8 1.0 CE1 D:HIS46 2.9 18.4 1.0 CE1 D:HIS113 2.9 23.2 1.0 CE1 D:HIS14 3.0 22.9 1.0 CE1 D:HIS40 3.0 19.5 1.0 CD2 D:HIS14 3.1 18.8 1.0 CD2 D:HIS40 3.1 19.9 1.0 CD2 D:HIS46 3.2 19.7 1.0 CG D:HIS113 3.2 19.6 1.0 CD D:GLU12 3.5 31.6 1.0 CB D:CYS110 3.7 16.3 1.0 CB D:HIS113 3.7 15.3 1.0 ND1 D:HIS46 4.1 19.5 1.0 NE2 D:HIS113 4.1 20.9 1.0 ND1 D:HIS14 4.1 21.4 1.0 ND1 D:HIS40 4.1 18.5 1.0 CG D:HIS14 4.2 19.2 1.0 CG D:HIS40 4.2 18.0 1.0 CG D:HIS46 4.2 19.5 1.0 CD2 D:HIS113 4.3 19.8 1.0 OE1 D:GLU12 4.3 35.8 1.0 CG D:GLU12 4.5 30.0 1.0 CG1 D:ILE112 4.5 18.2 1.0 N D:HIS113 4.6 16.6 1.0 CA D:HIS113 4.8 16.5 1.0 CD1 D:ILE48 4.9 13.9 1.0

T.M.Bandeiras, J.V.Rodrigues, C.M.Sousa, A.R.Barradas, F.G.Pinho, A.F.Pinto, M.Teixeira, P.M.Matias, C.V.Romao. Understanding the Role of Key Residues in the Superoxide Reductase Molecular Mechanism, Exploring Archaeoglobus Fulgidus Sor Structure To Be Published.