Iron in PDB 1dqi: Crystal Structure of Superoxide Reductase From P. Furiosus in the Oxidized State at 1.7 Angstroms Resolution

The structure of Crystal Structure of Superoxide Reductase From P. Furiosus in the Oxidized State at 1.7 Angstroms Resolution, PDB code: 1dqi was solved by A.P.Yeh, Y.Hu, F.E.Jenney Jr., M.W.W.Adams, D.C.Rees, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.60 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.662, 93.191, 99.505, 90.00, 90.00, 90.00
R / Rfree (%)	20.3 / 21.7

The binding sites of Iron atom in the Crystal Structure of Superoxide Reductase From P. Furiosus in the Oxidized State at 1.7 Angstroms Resolution (pdb code 1dqi). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Superoxide Reductase From P. Furiosus in the Oxidized State at 1.7 Angstroms Resolution, PDB code: 1dqi:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Superoxide Reductase From P. Furiosus in the Oxidized State at 1.7 Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Superoxide Reductase From P. Furiosus in the Oxidized State at 1.7 Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:12.8 occ:1.00 NE2 A:HIS16 2.1 13.7 1.0 OE2 A:GLU14 2.2 18.5 1.0 NE2 A:HIS47 2.2 11.5 1.0 NE2 A:HIS41 2.2 13.1 1.0 ND1 A:HIS114 2.2 10.7 1.0 SG A:CYS111 2.5 13.5 1.0 CE1 A:HIS16 3.0 14.5 1.0 CE1 A:HIS47 3.0 10.6 1.0 CE1 A:HIS114 3.1 12.4 1.0 CE1 A:HIS41 3.1 12.7 1.0 CD2 A:HIS16 3.2 12.5 1.0 CD2 A:HIS41 3.3 14.4 1.0 CD2 A:HIS47 3.3 10.8 1.0 CG A:HIS114 3.3 10.3 1.0 CD A:GLU14 3.4 20.3 1.0 CB A:CYS111 3.7 10.0 1.0 CB A:HIS114 3.7 10.4 1.0 ND1 A:HIS16 4.2 14.0 1.0 OE1 A:GLU14 4.2 22.0 1.0 ND1 A:HIS47 4.2 11.1 1.0 ND1 A:HIS41 4.3 13.3 1.0 NE2 A:HIS114 4.3 11.6 1.0 CG A:HIS16 4.3 14.3 1.0 CG A:GLU14 4.3 19.1 1.0 CG A:HIS41 4.4 13.0 1.0 CG A:HIS47 4.4 10.0 1.0 CD2 A:HIS114 4.4 10.5 1.0 CG1 A:ILE113 4.6 10.1 1.0 N A:HIS114 4.8 10.7 1.0 CA A:HIS114 4.9 10.6 1.0 CA A:CYS111 5.0 9.3 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Superoxide Reductase From P. Furiosus in the Oxidized State at 1.7 Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Superoxide Reductase From P. Furiosus in the Oxidized State at 1.7 Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe502 b:27.1 occ:1.00 NE2 B:HIS47 2.0 16.3 1.0 NE2 B:HIS16 2.1 27.2 1.0 ND1 B:HIS114 2.2 18.8 1.0 NE2 B:HIS41 2.2 25.7 1.0 O B:HOH536 2.6 34.3 1.0 SG B:CYS111 2.7 19.0 1.0 CE1 B:HIS47 2.8 15.1 1.0 CE1 B:HIS16 3.0 28.3 1.0 CE1 B:HIS114 3.0 19.8 1.0 CE1 B:HIS41 3.1 25.1 1.0 CD2 B:HIS47 3.2 15.0 1.0 CD2 B:HIS16 3.2 27.1 1.0 CG B:HIS114 3.3 17.7 1.0 CD2 B:HIS41 3.3 26.0 1.0 CB B:HIS114 3.7 15.8 1.0 CB B:CYS111 4.0 14.5 1.0 ND1 B:HIS47 4.0 15.0 1.0 CG B:HIS47 4.2 14.5 1.0 ND1 B:HIS16 4.2 27.9 1.0 NE2 B:HIS114 4.3 19.2 1.0 ND1 B:HIS41 4.3 24.3 1.0 CG B:HIS16 4.3 27.5 1.0 CD2 B:HIS114 4.4 18.5 1.0 CG B:HIS41 4.4 25.5 1.0 CG1 B:ILE113 4.6 11.7 1.0 N B:HIS114 4.8 12.6 1.0 CA B:HIS114 4.9 13.5 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Superoxide Reductase From P. Furiosus in the Oxidized State at 1.7 Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Superoxide Reductase From P. Furiosus in the Oxidized State at 1.7 Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe503 b:13.5 occ:1.00 NE2 C:HIS16 2.1 13.3 1.0 OE2 C:GLU14 2.2 17.4 1.0 NE2 C:HIS47 2.2 11.1 1.0 ND1 C:HIS114 2.2 9.7 1.0 NE2 C:HIS41 2.2 13.8 1.0 SG C:CYS111 2.5 12.3 1.0 CE1 C:HIS16 3.0 15.4 1.0 CE1 C:HIS47 3.0 11.9 1.0 CE1 C:HIS114 3.1 11.5 1.0 CE1 C:HIS41 3.1 14.5 1.0 CD2 C:HIS16 3.2 12.9 1.0 CD2 C:HIS41 3.3 14.7 1.0 CD2 C:HIS47 3.3 11.1 1.0 CG C:HIS114 3.3 8.9 1.0 CD C:GLU14 3.4 21.7 1.0 CB C:CYS111 3.7 10.3 1.0 CB C:HIS114 3.7 10.1 1.0 ND1 C:HIS16 4.2 14.0 1.0 OE1 C:GLU14 4.2 24.2 1.0 ND1 C:HIS47 4.2 12.2 1.0 ND1 C:HIS41 4.3 14.8 1.0 CG C:HIS16 4.3 14.2 1.0 NE2 C:HIS114 4.3 11.0 1.0 CG C:GLU14 4.3 19.3 1.0 CG C:HIS47 4.4 11.1 1.0 CG C:HIS41 4.4 13.7 1.0 CD2 C:HIS114 4.4 9.3 1.0 CG1 C:ILE113 4.6 9.4 1.0 N C:HIS114 4.8 11.0 1.0 CA C:HIS114 4.9 10.5 1.0 CA C:CYS111 5.0 9.5 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Superoxide Reductase From P. Furiosus in the Oxidized State at 1.7 Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Superoxide Reductase From P. Furiosus in the Oxidized State at 1.7 Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe504 b:27.3 occ:1.00 NE2 D:HIS47 2.0 16.1 1.0 NE2 D:HIS16 2.1 28.6 1.0 ND1 D:HIS114 2.1 18.8 1.0 NE2 D:HIS41 2.2 25.2 1.0 O D:HOH568 2.6 43.0 1.0 SG D:CYS111 2.7 19.1 1.0 CE1 D:HIS47 2.9 16.2 1.0 CE1 D:HIS16 3.0 29.1 1.0 CE1 D:HIS114 3.0 19.8 1.0 CE1 D:HIS41 3.1 24.8 1.0 CD2 D:HIS47 3.2 15.0 1.0 CD2 D:HIS16 3.2 28.1 1.0 CG D:HIS114 3.2 18.0 1.0 CD2 D:HIS41 3.4 25.5 1.0 CB D:HIS114 3.6 16.0 1.0 CB D:CYS111 4.0 13.6 1.0 ND1 D:HIS47 4.1 15.3 1.0 ND1 D:HIS16 4.2 29.2 1.0 NE2 D:HIS114 4.2 19.6 1.0 CG D:HIS47 4.2 14.2 1.0 ND1 D:HIS41 4.3 24.3 1.0 CG D:HIS16 4.3 28.4 1.0 CD2 D:HIS114 4.3 18.9 1.0 CG D:HIS41 4.4 25.0 1.0 CG1 D:ILE113 4.6 13.6 1.0 N D:HIS114 4.8 12.8 1.0 CA D:HIS114 4.9 13.6 1.0

A.P.Yeh, Y.Hu, F.E.Jenney Jr., M.W.Adams, D.C.Rees. Structures of the Superoxide Reductase From Pyrococcus Furiosus in the Oxidized and Reduced States. Biochemistry V. 39 2499 2000.
ISSN: ISSN 0006-2960
PubMed: 10704199
DOI: 10.1021/BI992428K