Iron in PDB 4brv: Superoxide Reductase (Neelaredoxin) From Ignicoccus Hospitalis E23A

The structure of Superoxide Reductase (Neelaredoxin) From Ignicoccus Hospitalis E23A, PDB code: 4brv was solved by C.V.Romao, P.M.Matias, F.G.Pinho, C.M.Sousa, A.R.Barradas, A.F.Pinto, M.Teixeira, T.M.Bandeiras, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.601 / 2.05
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.908, 74.796, 68.754, 90.00, 106.69, 90.00
R / Rfree (%)	15.87 / 19.97

The binding sites of Iron atom in the Superoxide Reductase (Neelaredoxin) From Ignicoccus Hospitalis E23A (pdb code 4brv). 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 Ignicoccus Hospitalis E23A, PDB code: 4brv:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Superoxide Reductase (Neelaredoxin) From Ignicoccus Hospitalis E23A


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 Ignicoccus Hospitalis E23A within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:30.1 occ:1.00 NE2 A:HIS56 2.2 22.6 1.0 NE2 A:HIS25 2.2 32.9 1.0 O A:HOH2008 2.2 31.7 1.0 NE2 A:HIS50 2.2 26.6 1.0 ND1 A:HIS112 2.3 25.4 1.0 SG A:CYS109 2.6 23.1 1.0 CE1 A:HIS112 3.0 31.5 1.0 CE1 A:HIS56 3.1 24.4 1.0 CE1 A:HIS25 3.1 37.7 1.0 CE1 A:HIS50 3.1 26.3 1.0 CD2 A:HIS50 3.2 26.0 1.0 CD2 A:HIS56 3.3 22.8 1.0 CD2 A:HIS25 3.3 26.1 1.0 CG A:HIS112 3.4 28.8 1.0 CB A:HIS112 3.8 28.8 1.0 CB A:CYS109 3.9 20.0 1.0 NE2 A:HIS112 4.2 35.7 1.0 ND1 A:HIS56 4.2 25.3 1.0 ND1 A:HIS25 4.2 29.7 1.0 ND1 A:HIS50 4.2 25.2 1.0 CG A:HIS50 4.3 30.4 1.0 CG A:HIS56 4.4 27.1 1.0 CG A:HIS25 4.4 27.8 1.0 CD2 A:HIS112 4.4 31.4 1.0 NZ A:LYS21 4.5 55.2 1.0 CE A:LYS21 4.7 61.2 1.0 N A:HIS112 4.8 20.6 1.0 CB A:LEU111 5.0 21.8 1.0 CA A:HIS112 5.0 22.7 1.0

Iron binding site 2 out of 4 in the Superoxide Reductase (Neelaredoxin) From Ignicoccus Hospitalis E23A


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 Ignicoccus Hospitalis E23A within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:30.4 occ:1.00 NE2 B:HIS25 2.1 37.3 1.0 NE2 B:HIS50 2.2 29.6 1.0 ND1 B:HIS112 2.3 24.1 1.0 NE2 B:HIS56 2.3 21.9 1.0 O B:HOH2009 2.3 28.6 1.0 SG B:CYS109 2.5 25.7 1.0 CE1 B:HIS25 3.1 37.6 1.0 CE1 B:HIS50 3.1 30.9 1.0 CD2 B:HIS25 3.1 30.4 1.0 CE1 B:HIS112 3.2 33.6 1.0 CE1 B:HIS56 3.2 23.7 1.0 CD2 B:HIS50 3.2 26.1 1.0 CD2 B:HIS56 3.4 25.9 1.0 CG B:HIS112 3.4 29.6 1.0 CB B:CYS109 3.8 20.2 1.0 CB B:HIS112 3.8 31.6 1.0 ND1 B:HIS25 4.2 32.6 1.0 ND1 B:HIS50 4.2 24.9 1.0 CG B:HIS25 4.3 27.0 1.0 CG B:HIS50 4.3 26.4 1.0 O B:HOH2005 4.3 33.5 1.0 ND1 B:HIS56 4.3 21.4 1.0 NE2 B:HIS112 4.3 37.4 1.0 CD2 B:HIS112 4.5 31.4 1.0 CG B:HIS56 4.5 27.1 1.0 N B:HIS112 4.7 19.8 1.0 CA B:HIS112 4.9 25.3 1.0 CB B:LEU111 4.9 21.4 1.0

Iron binding site 3 out of 4 in the Superoxide Reductase (Neelaredoxin) From Ignicoccus Hospitalis E23A


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 Ignicoccus Hospitalis E23A within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:59.6 occ:1.00 O C:HOH2003 2.1 63.5 1.0 ND1 C:HIS112 2.2 63.5 1.0 NE2 C:HIS25 2.2 64.7 1.0 NE2 C:HIS56 2.2 50.4 1.0 NE2 C:HIS50 2.3 57.0 1.0 SG C:CYS109 2.6 45.5 1.0 CE1 C:HIS112 3.0 62.9 1.0 CE1 C:HIS25 3.0 59.8 1.0 CE1 C:HIS56 3.1 51.8 1.0 CD2 C:HIS50 3.2 54.6 1.0 CE1 C:HIS50 3.3 52.3 1.0 CD2 C:HIS25 3.3 58.0 1.0 CG C:HIS112 3.3 62.1 1.0 CD2 C:HIS56 3.3 49.8 1.0 CB C:HIS112 3.7 57.3 1.0 CB C:CYS109 3.8 37.6 1.0 NE2 C:HIS112 4.2 65.7 1.0 ND1 C:HIS25 4.2 58.9 1.0 ND1 C:HIS56 4.2 52.2 1.0 CD2 C:HIS112 4.3 65.8 1.0 CG C:HIS25 4.4 55.7 1.0 ND1 C:HIS50 4.4 50.7 1.0 CG C:HIS50 4.4 52.5 1.0 CG C:HIS56 4.4 52.7 1.0 N C:HIS112 4.7 49.7 1.0 CA C:HIS112 4.9 52.6 1.0

Iron binding site 4 out of 4 in the Superoxide Reductase (Neelaredoxin) From Ignicoccus Hospitalis E23A


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 Ignicoccus Hospitalis E23A within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe201 b:51.3 occ:1.00 NE2 D:HIS25 2.0 59.4 1.0 ND1 D:HIS112 2.2 58.9 1.0 NE2 D:HIS50 2.3 53.9 1.0 NE2 D:HIS56 2.3 47.9 1.0 O D:HOH2003 2.4 60.6 1.0 SG D:CYS109 2.5 44.5 1.0 CE1 D:HIS25 2.8 61.7 1.0 CE1 D:HIS112 3.0 57.2 1.0 CE1 D:HIS56 3.2 51.0 1.0 CD2 D:HIS25 3.2 56.8 1.0 CD2 D:HIS50 3.3 52.4 1.0 CE1 D:HIS50 3.3 50.1 1.0 CG D:HIS112 3.3 58.2 1.0 CD2 D:HIS56 3.4 47.6 1.0 CB D:CYS109 3.7 38.4 1.0 CB D:HIS112 3.7 52.0 1.0 ND1 D:HIS25 4.0 60.8 1.0 NE2 D:HIS112 4.2 59.8 1.0 CG D:HIS25 4.2 54.8 1.0 ND1 D:HIS56 4.4 51.8 1.0 CD2 D:HIS112 4.4 58.9 1.0 ND1 D:HIS50 4.4 46.9 1.0 CG D:HIS50 4.4 48.5 1.0 CG D:HIS56 4.5 51.3 1.0 N D:HIS112 4.7 45.7 1.0 CA D:HIS112 4.9 49.0 1.0

C.V.Romao, P.M.Matias, F.G.Pinho, C.M.Sousa, A.R.Barradas, A.F.Pinto, M.Teixeira, T.M.Bandeiras. Structure of A Natural Sor Mutant To Be Published.