Iron in PDB 4c4u: Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant in the Reduced Form

All present enzymatic activity of Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant in the Reduced Form:
1.15.1.2;

The structure of Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant in the Reduced Form, PDB code: 4c4u 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)	47.947 / 2.58
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	99.158, 108.317, 188.423, 90.00, 90.00, 90.00
R / Rfree (%)	24.81 / 31.64

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Iron atom in the Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant in the Reduced Form (pdb code 4c4u). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 16 binding sites of Iron where determined in the Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant in the Reduced Form, PDB code: 4c4u:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 16 in the Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant in the Reduced Form


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 E12Q Mutant in the Reduced Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:20.3 occ:1.00 NE2 A:HIS46 2.2 20.7 1.0 NE2 A:HIS14 2.2 43.4 1.0 SG A:CYS110 2.3 16.4 1.0 NE2 A:HIS40 2.3 21.8 1.0 ND1 A:HIS113 2.4 20.9 1.0 CE1 A:HIS14 3.1 43.5 1.0 CD2 A:HIS46 3.1 20.2 1.0 CE1 A:HIS40 3.1 21.4 1.0 CE1 A:HIS46 3.2 21.2 1.0 CG A:HIS113 3.3 20.7 1.0 CD2 A:HIS14 3.3 43.3 1.0 CE1 A:HIS113 3.4 21.8 1.0 CD2 A:HIS40 3.4 21.9 1.0 CB A:CYS110 3.5 15.9 1.0 CB A:HIS113 3.5 19.9 1.0 N A:HIS113 4.2 19.0 1.0 ND1 A:HIS14 4.3 44.1 1.0 ND1 A:HIS46 4.3 21.0 1.0 CG A:HIS46 4.3 20.4 1.0 CG1 A:ILE112 4.3 18.0 1.0 ND1 A:HIS40 4.3 21.3 1.0 CG A:HIS14 4.4 43.2 1.0 CD2 A:HIS113 4.5 21.5 1.0 NE2 A:HIS113 4.5 22.2 1.0 CG A:HIS40 4.5 22.8 1.0 CA A:HIS113 4.5 19.4 1.0 CA A:CYS110 4.8 15.2 1.0 CD1 A:ILE48 4.9 18.0 1.0 CD1 A:ILE112 5.0 18.8 1.0

Iron binding site 2 out of 16 in the Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant in the Reduced Form


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 E12Q Mutant in the Reduced Form within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:24.8 occ:1.00 NE2 B:HIS46 2.0 34.0 1.0 ND1 B:HIS113 2.1 28.8 1.0 NE2 B:HIS40 2.2 33.0 1.0 SG B:CYS110 2.3 28.0 1.0 NE2 B:HIS14 2.4 43.3 1.0 CE1 B:HIS113 2.9 28.9 1.0 CE1 B:HIS46 2.9 35.1 1.0 CD2 B:HIS46 3.0 33.4 1.0 CE1 B:HIS40 3.1 32.6 1.0 CG B:HIS113 3.1 29.2 1.0 CD2 B:HIS40 3.3 33.4 1.0 CD2 B:HIS14 3.3 42.8 1.0 CE1 B:HIS14 3.4 43.6 1.0 CB B:CYS110 3.5 28.1 1.0 CB B:HIS113 3.6 29.2 1.0 ND1 B:HIS46 4.1 35.2 1.0 NE2 B:HIS113 4.1 29.3 1.0 CG B:HIS46 4.1 34.2 1.0 CG1 B:ILE112 4.1 28.6 1.0 CD2 B:HIS113 4.2 29.4 1.0 ND1 B:HIS40 4.3 32.7 1.0 CG B:HIS40 4.4 33.2 1.0 N B:HIS113 4.5 29.0 1.0 CG B:HIS14 4.5 42.8 1.0 ND1 B:HIS14 4.5 43.3 1.0 CA B:HIS113 4.7 29.3 1.0 CD1 B:ILE112 4.7 28.5 1.0 CA B:CYS110 4.9 27.9 1.0 CD1 B:ILE48 4.9 30.0 1.0

Iron binding site 3 out of 16 in the Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant in the Reduced Form


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 E12Q Mutant in the Reduced Form within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:39.2 occ:1.00 NE2 C:HIS46 2.2 43.5 1.0 ND1 C:HIS113 2.3 23.4 1.0 SG C:CYS110 2.3 40.9 1.0 NE2 C:HIS40 2.3 39.2 1.0 NE2 C:HIS14 2.4 36.8 1.0 CE1 C:HIS40 3.1 38.1 1.0 CD2 C:HIS46 3.1 41.5 1.0 CD2 C:HIS14 3.1 35.8 1.0 CE1 C:HIS46 3.2 44.9 1.0 CE1 C:HIS113 3.2 23.6 1.0 CG C:HIS113 3.3 23.3 1.0 CD2 C:HIS40 3.5 38.9 1.0 CB C:CYS110 3.5 37.8 1.0 CE1 C:HIS14 3.6 37.7 1.0 CB C:HIS113 3.6 23.1 1.0 ND1 C:HIS46 4.3 44.5 1.0 CG C:HIS46 4.3 42.7 1.0 ND1 C:HIS40 4.3 38.1 1.0 CG C:HIS14 4.4 36.1 1.0 NE2 C:HIS113 4.4 23.7 1.0 CD2 C:HIS113 4.4 23.5 1.0 CG1 C:ILE112 4.4 23.2 1.0 CG C:HIS40 4.5 39.2 1.0 ND1 C:HIS14 4.6 37.2 1.0 N C:HIS113 4.6 22.9 1.0 CA C:HIS113 4.7 22.9 1.0 CA C:CYS110 4.9 37.6 1.0 OE1 C:GLN12 5.0 67.4 1.0 CD1 C:ILE112 5.0 23.5 1.0

Iron binding site 4 out of 16 in the Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant in the Reduced Form


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 E12Q Mutant in the Reduced Form within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe201 b:23.9 occ:1.00 ND1 D:HIS113 2.2 23.4 1.0 NE2 D:HIS40 2.2 24.0 1.0 NE2 D:HIS14 2.3 37.0 1.0 NE2 D:HIS46 2.3 33.0 1.0 SG D:CYS110 2.4 30.9 1.0 CG D:HIS113 3.1 23.8 1.0 CD2 D:HIS14 3.1 36.8 1.0 CE1 D:HIS40 3.1 23.5 1.0 CE1 D:HIS113 3.2 23.3 1.0 CE1 D:HIS46 3.2 32.9 1.0 CD2 D:HIS40 3.3 24.4 1.0 CD2 D:HIS46 3.3 32.1 1.0 CB D:HIS113 3.3 24.1 1.0 CE1 D:HIS14 3.3 37.1 1.0 CB D:CYS110 3.5 30.6 1.0 CD2 D:HIS113 4.3 24.0 1.0 ND1 D:HIS40 4.3 23.5 1.0 NE2 D:HIS113 4.3 23.6 1.0 CG D:HIS14 4.3 36.8 1.0 ND1 D:HIS46 4.4 32.1 1.0 N D:HIS113 4.4 23.8 1.0 ND1 D:HIS14 4.4 37.0 1.0 CG D:HIS40 4.4 24.1 1.0 CG D:HIS46 4.4 31.9 1.0 CA D:HIS113 4.5 24.2 1.0 CG1 D:ILE112 4.5 22.8 1.0 CA D:CYS110 4.9 30.7 1.0

Iron binding site 5 out of 16 in the Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant in the Reduced Form


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant in the Reduced Form within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe201 b:17.4 occ:1.00 NE2 E:HIS46 2.1 20.6 1.0 ND1 E:HIS113 2.3 18.4 1.0 NE2 E:HIS14 2.3 27.5 1.0 NE2 E:HIS40 2.3 22.8 1.0 SG E:CYS110 2.4 19.0 1.0 CE1 E:HIS46 2.6 20.4 1.0 CE1 E:HIS113 3.1 18.6 1.0 CE1 E:HIS14 3.1 28.1 1.0 CE1 E:HIS40 3.2 21.9 1.0 CD2 E:HIS46 3.2 20.0 1.0 CD2 E:HIS40 3.3 23.4 1.0 CG E:HIS113 3.3 18.7 1.0 CD2 E:HIS14 3.4 27.7 1.0 CB E:HIS113 3.7 18.6 1.0 CB E:CYS110 3.8 19.1 1.0 ND1 E:HIS46 3.8 19.6 1.0 CG E:HIS46 4.1 19.3 1.0 NE2 E:HIS113 4.3 18.9 1.0 ND1 E:HIS14 4.3 28.6 1.0 ND1 E:HIS40 4.3 21.9 1.0 CG1 E:ILE112 4.4 18.1 1.0 CG E:HIS40 4.4 22.9 1.0 CD2 E:HIS113 4.4 19.0 1.0 CG E:HIS14 4.5 28.4 1.0 N E:HIS113 4.6 18.2 1.0 CA E:HIS113 4.8 18.6 1.0 CD1 E:ILE112 4.9 18.2 1.0

Iron binding site 6 out of 16 in the Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant in the Reduced Form


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant in the Reduced Form within 5.0Å range: probe atom residue distance (Å) B Occ F:Fe201 b:21.5 occ:1.00 NE2 F:HIS46 2.1 33.5 1.0 NE2 F:HIS14 2.1 21.6 1.0 ND1 F:HIS113 2.1 29.5 1.0 NE2 F:HIS40 2.2 23.6 1.0 SG F:CYS110 2.4 35.5 1.0 CD2 F:HIS14 3.0 21.1 1.0 CE1 F:HIS113 3.0 31.0 1.0 CD2 F:HIS46 3.0 32.1 1.0 CE1 F:HIS40 3.1 23.0 1.0 CE1 F:HIS46 3.2 33.5 1.0 CE1 F:HIS14 3.2 22.7 1.0 CG F:HIS113 3.2 29.9 1.0 CD2 F:HIS40 3.3 23.7 1.0 CB F:CYS110 3.5 32.9 1.0 CB F:HIS113 3.6 28.7 1.0 NE2 F:HIS113 4.2 32.4 1.0 CG F:HIS14 4.2 21.4 1.0 CG F:HIS46 4.2 31.7 1.0 ND1 F:HIS46 4.2 32.7 1.0 ND1 F:HIS40 4.2 22.7 1.0 ND1 F:HIS14 4.2 22.2 1.0 CD2 F:HIS113 4.3 31.8 1.0 CG1 F:ILE112 4.3 32.4 1.0 CG F:HIS40 4.4 23.2 1.0 N F:HIS113 4.4 28.1 1.0 CA F:HIS113 4.6 28.8 1.0 CD1 F:ILE48 4.7 15.1 1.0 CA F:CYS110 4.8 31.9 1.0 CD1 F:ILE112 5.0 33.4 1.0

Iron binding site 7 out of 16 in the Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant in the Reduced Form


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant in the Reduced Form within 5.0Å range: probe atom residue distance (Å) B Occ G:Fe201 b:37.0 occ:1.00 SG G:CYS110 2.2 27.5 1.0 NE2 G:HIS14 2.3 53.4 1.0 NE2 G:HIS46 2.3 35.6 1.0 ND1 G:HIS113 2.4 30.6 1.0 NE2 G:HIS40 2.4 45.1 1.0 CE1 G:HIS40 3.0 44.2 1.0 CD2 G:HIS14 3.2 51.0 1.0 CG G:HIS113 3.2 31.3 1.0 CE1 G:HIS46 3.3 37.4 1.0 CE1 G:HIS14 3.3 55.4 1.0 CD2 G:HIS46 3.3 34.2 1.0 CE1 G:HIS113 3.4 30.8 1.0 CB G:CYS110 3.4 26.8 1.0 CB G:HIS113 3.4 28.5 1.0 CD2 G:HIS40 3.7 46.3 1.0 ND1 G:HIS40 4.3 44.1 1.0 CG G:HIS14 4.4 51.4 1.0 ND1 G:HIS14 4.4 53.4 1.0 CD2 G:HIS113 4.4 32.1 1.0 ND1 G:HIS46 4.4 37.0 1.0 NE2 G:HIS113 4.4 32.3 1.0 CG G:HIS46 4.4 35.0 1.0 N G:HIS113 4.5 28.7 1.0 CG1 G:ILE112 4.6 27.0 1.0 CA G:HIS113 4.6 28.2 1.0 CG G:HIS40 4.6 45.9 1.0 CD1 G:ILE48 4.6 31.7 1.0 OE1 G:GLN12 4.7 78.0 1.0 CA G:CYS110 4.7 25.9 1.0 CD G:GLN12 4.9 79.9 1.0

Iron binding site 8 out of 16 in the Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant in the Reduced Form


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant in the Reduced Form within 5.0Å range: probe atom residue distance (Å) B Occ H:Fe201 b:13.6 occ:1.00 ND1 H:HIS113 2.0 17.1 1.0 NE2 H:HIS14 2.1 23.1 1.0 NE2 H:HIS40 2.2 8.5 1.0 NE2 H:HIS46 2.2 14.6 1.0 SG H:CYS110 2.4 16.5 1.0 CE1 H:HIS113 2.9 17.4 1.0 CE1 H:HIS40 3.0 8.2 1.0 CD2 H:HIS14 3.0 22.5 1.0 CG H:HIS113 3.1 17.1 1.0 CE1 H:HIS14 3.1 23.3 1.0 CD2 H:HIS46 3.2 14.7 1.0 CE1 H:HIS46 3.2 15.0 1.0 CD2 H:HIS40 3.3 8.9 1.0 CB H:HIS113 3.5 16.9 1.0 CB H:CYS110 3.5 16.4 1.0 NE2 H:HIS113 4.1 17.6 1.0 NZ H:LYS13 4.1 36.6 1.0 ND1 H:HIS40 4.2 8.2 1.0 CD2 H:HIS113 4.2 17.4 1.0 ND1 H:HIS14 4.2 22.9 1.0 CG H:HIS14 4.2 22.4 1.0 ND1 H:HIS46 4.3 14.7 1.0 CG H:HIS46 4.3 14.1 1.0 CG1 H:ILE112 4.4 16.9 1.0 CG H:HIS40 4.4 8.7 1.0 N H:HIS113 4.5 16.6 1.0 CD1 H:ILE48 4.6 8.0 1.0 CA H:HIS113 4.6 16.8 1.0 CD1 H:ILE112 4.9 17.3 1.0 CA H:CYS110 4.9 16.1 1.0

Iron binding site 9 out of 16 in the Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant in the Reduced Form


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant in the Reduced Form within 5.0Å range: probe atom residue distance (Å) B Occ I:Fe201 b:23.2 occ:1.00 NE2 I:HIS46 2.0 23.0 1.0 NE2 I:HIS14 2.1 37.6 1.0 ND1 I:HIS113 2.2 27.5 1.0 SG I:CYS110 2.3 24.5 1.0 NE2 I:HIS40 2.6 22.5 1.0 CE1 I:HIS14 2.9 38.4 1.0 CD2 I:HIS46 3.0 22.8 1.0 CE1 I:HIS46 3.0 23.7 1.0 CE1 I:HIS113 3.1 28.6 1.0 CG I:HIS113 3.2 27.8 1.0 CD2 I:HIS14 3.2 37.7 1.0 CE1 I:HIS40 3.3 22.6 1.0 CB I:HIS113 3.5 26.8 1.0 CB I:CYS110 3.5 23.8 1.0 CD2 I:HIS40 3.7 22.9 1.0 ND1 I:HIS14 4.1 39.3 1.0 CG I:HIS46 4.1 23.3 1.0 ND1 I:HIS46 4.1 23.9 1.0 NE2 I:HIS113 4.3 29.5 1.0 CG I:HIS14 4.3 38.4 1.0 CD2 I:HIS113 4.3 29.0 1.0 CG1 I:ILE112 4.4 27.4 1.0 N I:HIS113 4.5 26.3 1.0 ND1 I:HIS40 4.5 23.1 1.0 CA I:HIS113 4.6 26.8 1.0 CG I:HIS40 4.7 23.2 1.0 CA I:CYS110 4.9 22.9 1.0

Iron binding site 10 out of 16 in the Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant in the Reduced Form


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant in the Reduced Form within 5.0Å range: probe atom residue distance (Å) B Occ J:Fe201 b:21.8 occ:1.00 NE2 J:HIS14 2.0 45.7 1.0 NE2 J:HIS46 2.2 25.1 1.0 ND1 J:HIS113 2.3 20.4 1.0 SG J:CYS110 2.4 28.0 1.0 NE2 J:HIS40 2.4 21.3 1.0 CD2 J:HIS14 3.0 45.0 1.0 CE1 J:HIS46 3.1 25.9 1.0 CE1 J:HIS14 3.1 46.3 1.0 CE1 J:HIS40 3.1 20.3 1.0 CE1 J:HIS113 3.2 20.6 1.0 CG J:HIS113 3.3 21.0 1.0 CD2 J:HIS46 3.3 24.1 1.0 CD2 J:HIS40 3.6 21.9 1.0 CB J:HIS113 3.6 21.1 1.0 CB J:CYS110 3.6 26.8 1.0 CG J:HIS14 4.1 45.1 1.0 ND1 J:HIS14 4.2 46.0 1.0 ND1 J:HIS46 4.2 25.2 1.0 NE2 J:HIS113 4.3 21.3 1.0 CG1 J:ILE112 4.3 17.7 1.0 ND1 J:HIS40 4.3 20.3 1.0 CD2 J:HIS113 4.4 21.6 1.0 CG J:HIS46 4.4 24.1 1.0 N J:HIS113 4.6 19.5 1.0 CG J:HIS40 4.6 21.3 1.0 CA J:HIS113 4.7 20.6 1.0 CD1 J:ILE112 4.9 17.6 1.0 CA J:CYS110 4.9 25.7 1.0

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