Iron in PDB 4bfk: Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant

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

The structure of Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant, PDB code: 4bfk 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)	46.968 / 2.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	93.316, 106.660, 99.162, 90.00, 90.00, 90.00
R / Rfree (%)	15.01 / 20.24

The binding sites of Iron atom in the Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant (pdb code 4bfk). 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 E12Q Mutant, PDB code: 4bfk:
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 E12Q Mutant


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:28.7 occ:1.00 NE2 A:HIS46 2.2 23.4 1.0 NE2 A:HIS14 2.2 30.3 1.0 ND1 A:HIS113 2.3 25.6 1.0 NE2 A:HIS40 2.3 32.0 1.0 SG A:CYS110 2.4 19.4 1.0 O A:HOH2007 2.9 34.4 1.0 CE1 A:HIS46 3.1 25.1 1.0 CD2 A:HIS14 3.2 28.2 1.0 CE1 A:HIS14 3.2 31.4 1.0 CG A:HIS113 3.2 24.8 1.0 CD2 A:HIS46 3.2 24.7 1.0 CE1 A:HIS40 3.3 26.8 1.0 CE1 A:HIS113 3.3 25.5 1.0 CD2 A:HIS40 3.3 31.6 1.0 CB A:HIS113 3.5 19.9 1.0 CB A:CYS110 3.7 20.9 1.0 ND1 A:HIS46 4.2 25.7 1.0 ND1 A:HIS14 4.3 30.1 1.0 CG A:HIS14 4.3 28.1 1.0 CG A:HIS46 4.3 24.8 1.0 NE2 A:HIS113 4.4 25.5 1.0 CD2 A:HIS113 4.4 24.7 1.0 ND1 A:HIS40 4.4 30.6 1.0 CG A:HIS40 4.5 32.6 1.0 CG1 A:ILE112 4.5 22.4 1.0 OE1 A:GLN12 4.6 57.7 1.0 N A:HIS113 4.6 22.9 1.0 CA A:HIS113 4.7 21.1 1.0 O A:HOH2008 4.8 41.3 1.0 CD1 A:ILE48 5.0 17.8 1.0 CD1 A:ILE112 5.0 21.6 1.0 CA A:CYS110 5.0 18.7 1.0

Iron binding site 2 out of 4 in the Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant


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 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:24.2 occ:1.00 NE2 B:HIS14 2.2 33.2 1.0 O B:HOH2006 2.3 47.8 1.0 NE2 B:HIS40 2.3 28.7 1.0 ND1 B:HIS113 2.3 19.8 1.0 NE2 B:HIS46 2.3 19.5 1.0 SG B:CYS110 2.4 21.1 1.0 CE1 B:HIS14 3.1 36.4 1.0 CD2 B:HIS40 3.2 23.9 1.0 CD2 B:HIS14 3.2 30.3 1.0 CE1 B:HIS46 3.2 19.3 1.0 CE1 B:HIS113 3.3 18.6 1.0 CG B:HIS113 3.3 17.6 1.0 CE1 B:HIS40 3.3 21.3 1.0 CD2 B:HIS46 3.3 18.3 1.0 CB B:HIS113 3.5 15.5 1.0 CB B:CYS110 3.6 16.1 1.0 ND1 B:HIS14 4.2 35.6 1.0 CG B:HIS14 4.3 31.8 1.0 ND1 B:HIS46 4.4 19.1 1.0 CG B:HIS40 4.4 25.7 1.0 NE2 B:HIS113 4.4 21.0 1.0 ND1 B:HIS40 4.4 21.2 1.0 CD2 B:HIS113 4.4 18.8 1.0 CG B:HIS46 4.4 17.3 1.0 CG1 B:ILE112 4.5 16.3 1.0 N B:HIS113 4.6 15.3 1.0 CA B:HIS113 4.7 15.5 1.0 CA B:CYS110 4.9 14.1 1.0 CD1 B:ILE48 5.0 16.9 1.0

Iron binding site 3 out of 4 in the Superoxide Reductase (Neelaredoxin) From Archaeoglobus Fulgidus E12Q Mutant


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 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:22.6 occ:1.00 NE2 C:HIS14 2.1 25.2 1.0 ND1 C:HIS113 2.1 23.1 1.0 NE2 C:HIS40 2.2 22.7 1.0 NE2 C:HIS46 2.2 19.8 1.0 SG C:CYS110 2.4 18.1 1.0 CE1 C:HIS40 2.9 16.0 1.0 CE1 C:HIS14 2.9 24.5 1.0 CE1 C:HIS113 3.0 26.9 1.0 CE1 C:HIS46 3.1 20.0 1.0 O C:HOH2012 3.1 40.2 1.0 CG C:HIS113 3.2 23.3 1.0 CD2 C:HIS46 3.2 19.2 1.0 CD2 C:HIS14 3.3 22.6 1.0 CD2 C:HIS40 3.3 22.3 1.0 CB C:CYS110 3.6 20.2 1.0 CB C:HIS113 3.6 21.5 1.0 ND1 C:HIS14 4.1 26.0 1.0 ND1 C:HIS40 4.1 16.4 1.0 NE2 C:HIS113 4.2 25.0 1.0 ND1 C:HIS46 4.3 19.8 1.0 CD2 C:HIS113 4.3 24.9 1.0 CG C:HIS14 4.3 25.3 1.0 CG C:HIS40 4.4 16.9 1.0 CG C:HIS46 4.4 18.8 1.0 CG1 C:ILE112 4.5 15.7 1.0 N C:HIS113 4.6 18.4 1.0 CA C:HIS113 4.7 16.6 1.0 CD1 C:ILE48 4.9 18.7 1.0 CA C:CYS110 4.9 14.8 1.0

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe201 b:25.2 occ:1.00 NE2 D:HIS14 2.2 29.3 1.0 NE2 D:HIS40 2.2 23.2 1.0 NE2 D:HIS46 2.3 22.9 1.0 ND1 D:HIS113 2.3 25.8 1.0 SG D:CYS110 2.4 20.0 1.0 CD2 D:HIS14 3.1 28.7 1.0 CE1 D:HIS46 3.2 25.1 1.0 CE1 D:HIS14 3.2 30.5 1.0 CE1 D:HIS40 3.2 24.0 1.0 CD2 D:HIS40 3.2 20.5 1.0 CE1 D:HIS113 3.2 26.0 1.0 CG D:HIS113 3.3 23.7 1.0 CD2 D:HIS46 3.3 21.1 1.0 CB D:HIS113 3.5 22.0 1.0 CB D:CYS110 3.6 26.5 1.0 O D:HOH2040 3.6 46.8 1.0 CG1 D:ILE112 4.3 26.6 1.0 ND1 D:HIS14 4.3 30.6 1.0 CG D:HIS14 4.3 30.4 1.0 ND1 D:HIS40 4.3 22.8 1.0 ND1 D:HIS46 4.3 23.5 1.0 NE2 D:HIS113 4.3 30.5 1.0 CG D:HIS40 4.4 21.2 1.0 CD2 D:HIS113 4.4 25.9 1.0 CG D:HIS46 4.4 21.8 1.0 N D:HIS113 4.5 22.0 1.0 CA D:HIS113 4.7 21.1 1.0 CD1 D:ILE112 4.8 27.2 1.0 CA D:CYS110 4.9 22.7 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.