Iron in PDB 1rgv: Crystal Structure of the Ferredoxin From Thauera Aromatica

The structure of Crystal Structure of the Ferredoxin From Thauera Aromatica, PDB code: 1rgv was solved by M.Unciuleac, M.Boll, E.Warkentin, U.Ermler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.86 / 2.90
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	79.000, 79.000, 49.300, 90.00, 90.00, 120.00
R / Rfree (%)	19.7 / 21.9

The binding sites of Iron atom in the Crystal Structure of the Ferredoxin From Thauera Aromatica (pdb code 1rgv). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the Crystal Structure of the Ferredoxin From Thauera Aromatica, PDB code: 1rgv:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in the Crystal Structure of the Ferredoxin From Thauera Aromatica


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 the Ferredoxin From Thauera Aromatica within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe101 b:43.1 occ:1.00 FE1 A:SF4101 0.0 43.1 1.0 S2 A:SF4101 2.2 43.6 1.0 S4 A:SF4101 2.3 43.0 1.0 S3 A:SF4101 2.4 43.2 1.0 SG A:CYS53 2.5 43.1 1.0 FE3 A:SF4101 2.7 43.3 1.0 FE4 A:SF4101 2.7 44.8 1.0 FE2 A:SF4101 2.8 42.7 1.0 CB A:CYS53 3.2 41.3 1.0 SG A:CYS57 3.6 39.0 1.0 CA A:CYS53 3.8 40.8 1.0 S1 A:SF4101 3.9 42.9 1.0 CD A:PRO54 4.1 41.0 1.0 C A:CYS53 4.4 40.7 1.0 N A:PRO54 4.4 41.2 1.0 N A:ALA55 4.6 43.1 1.0 CD1 A:ILE58 4.6 39.9 1.0 SG A:CYS11 4.7 39.6 1.0 CB A:ALA55 4.7 44.0 1.0 CG1 A:ILE58 4.9 38.7 1.0 CG A:PRO54 4.9 40.6 1.0 N A:CYS53 5.0 39.6 1.0

Iron binding site 2 out of 8 in the Crystal Structure of the Ferredoxin From Thauera Aromatica


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 the Ferredoxin From Thauera Aromatica within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe101 b:42.7 occ:1.00 FE2 A:SF4101 0.0 42.7 1.0 S3 A:SF4101 2.2 43.2 1.0 S1 A:SF4101 2.2 42.9 1.0 S4 A:SF4101 2.3 43.0 1.0 SG A:CYS14 2.5 37.0 1.0 FE4 A:SF4101 2.7 44.8 1.0 FE3 A:SF4101 2.7 43.3 1.0 FE1 A:SF4101 2.8 43.1 1.0 CB A:CYS14 3.3 41.4 1.0 S2 A:SF4101 3.7 43.6 1.0 N A:CYS14 4.1 42.2 1.0 CA A:CYS14 4.4 41.8 1.0 SG A:CYS11 4.8 39.6 1.0 SG A:CYS8 4.8 43.8 1.0 CD2 A:TYR30 4.8 37.0 1.0 N A:ASP12 4.9 44.0 1.0 N A:ALA13 4.9 43.2 1.0 CD1 A:ILE4 5.0 28.8 1.0

Iron binding site 3 out of 8 in the Crystal Structure of the Ferredoxin From Thauera Aromatica


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 the Ferredoxin From Thauera Aromatica within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe101 b:43.3 occ:1.00 FE3 A:SF4101 0.0 43.3 1.0 S2 A:SF4101 2.1 43.6 1.0 S4 A:SF4101 2.1 43.0 1.0 S1 A:SF4101 2.3 42.9 1.0 SG A:CYS8 2.5 43.8 1.0 FE1 A:SF4101 2.7 43.1 1.0 FE2 A:SF4101 2.7 42.7 1.0 FE4 A:SF4101 2.8 44.8 1.0 CB A:CYS8 3.4 45.4 1.0 CA A:CYS8 3.7 45.4 1.0 SG A:CYS57 3.8 39.0 1.0 S3 A:SF4101 3.8 43.2 1.0 N A:THR9 3.9 44.8 1.0 N A:ALA10 4.0 42.7 1.0 C A:CYS8 4.3 45.0 1.0 CG2 A:ILE4 4.5 33.8 1.0 CA A:ALA10 4.6 41.7 1.0 N A:CYS11 4.9 42.0 1.0 CB A:TYR30 4.9 37.4 1.0 SG A:CYS53 4.9 43.1 1.0

Iron binding site 4 out of 8 in the Crystal Structure of the Ferredoxin From Thauera Aromatica


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 the Ferredoxin From Thauera Aromatica within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe101 b:44.8 occ:1.00 FE4 A:SF4101 0.0 44.8 1.0 S2 A:SF4101 2.1 43.6 1.0 S3 A:SF4101 2.2 43.2 1.0 S1 A:SF4101 2.4 42.9 1.0 SG A:CYS11 2.5 39.6 1.0 FE2 A:SF4101 2.7 42.7 1.0 FE1 A:SF4101 2.7 43.1 1.0 FE3 A:SF4101 2.8 43.3 1.0 N A:CYS11 3.4 42.0 1.0 CB A:CYS11 3.7 41.1 1.0 S4 A:SF4101 3.8 43.0 1.0 N A:ASP12 3.9 44.0 1.0 CA A:CYS11 3.9 42.0 1.0 C A:CYS11 4.2 43.0 1.0 CD A:PRO54 4.3 41.0 1.0 N A:ALA10 4.3 42.7 1.0 N A:ALA13 4.4 43.2 1.0 C A:ALA10 4.4 41.6 1.0 CA A:ALA10 4.6 41.7 1.0 CG A:PRO54 4.7 40.6 1.0 SG A:CYS8 4.8 43.8 1.0 CA A:ASP12 4.8 45.0 1.0 N A:THR9 4.9 44.8 1.0 CB A:ALA13 4.9 41.6 1.0 SG A:CYS14 4.9 37.0 1.0 C A:ASP12 5.0 44.6 1.0 N A:CYS14 5.0 42.2 1.0

Iron binding site 5 out of 8 in the Crystal Structure of the Ferredoxin From Thauera Aromatica


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Crystal Structure of the Ferredoxin From Thauera Aromatica within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe102 b:38.5 occ:1.00 FE1 A:SF4102 0.0 38.5 1.0 S2 A:SF4102 2.2 38.6 1.0 S4 A:SF4102 2.3 37.4 1.0 S3 A:SF4102 2.4 37.1 1.0 SG A:CYS18 2.4 47.7 1.0 FE3 A:SF4102 2.7 38.5 1.0 FE4 A:SF4102 2.7 38.8 1.0 FE2 A:SF4102 2.8 38.5 1.0 CB A:CYS18 3.3 45.2 1.0 CA A:CYS18 3.8 43.9 1.0 S1 A:SF4102 3.9 37.0 1.0 CD A:PRO19 4.0 43.5 1.0 CB A:ALA22 4.1 43.2 1.0 C A:CYS18 4.5 43.3 1.0 N A:PRO19 4.5 43.4 1.0 N A:ASN20 4.8 45.8 1.0 N A:ALA22 4.8 44.4 1.0 CG A:PRO19 4.8 42.8 1.0 N A:CYS18 4.9 43.5 1.0 SG A:CYS40 4.9 48.3 1.0 CB A:ASN20 5.0 45.5 1.0 CG1 A:ILE23 5.0 38.2 1.0

Iron binding site 6 out of 8 in the Crystal Structure of the Ferredoxin From Thauera Aromatica


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Crystal Structure of the Ferredoxin From Thauera Aromatica within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe102 b:38.5 occ:1.00 FE2 A:SF4102 0.0 38.5 1.0 S3 A:SF4102 2.2 37.1 1.0 S1 A:SF4102 2.3 37.0 1.0 S4 A:SF4102 2.3 37.4 1.0 SG A:CYS49 2.6 33.0 1.0 FE4 A:SF4102 2.7 38.8 1.0 FE3 A:SF4102 2.7 38.5 1.0 FE1 A:SF4102 2.8 38.5 1.0 CB A:CYS49 3.3 34.1 1.0 S2 A:SF4102 3.7 38.6 1.0 N A:CYS49 4.0 34.6 1.0 CA A:CYS49 4.3 34.5 1.0 CD1 A:ILE23 4.6 37.5 1.0 SG A:CYS40 4.7 48.3 1.0 CB A:PRO47 4.7 37.6 1.0 N A:GLN48 4.9 35.1 1.0 SG A:CYS37 4.9 37.2 1.0 SG A:CYS18 4.9 47.7 1.0 CB A:CYS18 4.9 45.2 1.0 CD1 A:LEU2 4.9 32.0 1.0

Iron binding site 7 out of 8 in the Crystal Structure of the Ferredoxin From Thauera Aromatica


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Crystal Structure of the Ferredoxin From Thauera Aromatica within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe102 b:38.5 occ:1.00 FE3 A:SF4102 0.0 38.5 1.0 S2 A:SF4102 2.1 38.6 1.0 S4 A:SF4102 2.1 37.4 1.0 S1 A:SF4102 2.3 37.0 1.0 SG A:CYS37 2.5 37.2 1.0 FE1 A:SF4102 2.7 38.5 1.0 FE2 A:SF4102 2.7 38.5 1.0 FE4 A:SF4102 2.8 38.8 1.0 CB A:CYS37 3.4 42.2 1.0 CA A:CYS37 3.8 42.9 1.0 S3 A:SF4102 3.8 37.1 1.0 N A:GLU39 3.9 48.2 1.0 CA A:GLU39 4.1 48.9 1.0 N A:SER38 4.3 45.2 1.0 C A:CYS37 4.3 43.8 1.0 N A:CYS40 4.5 48.8 1.0 C A:GLU39 4.7 49.1 1.0 CB A:ALA22 4.8 43.2 1.0 SG A:CYS18 5.0 47.7 1.0

Iron binding site 8 out of 8 in the Crystal Structure of the Ferredoxin From Thauera Aromatica


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Crystal Structure of the Ferredoxin From Thauera Aromatica within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe102 b:38.8 occ:1.00 FE4 A:SF4102 0.0 38.8 1.0 S2 A:SF4102 2.1 38.6 1.0 S3 A:SF4102 2.2 37.1 1.0 S1 A:SF4102 2.4 37.0 1.0 SG A:CYS40 2.5 48.3 1.0 FE2 A:SF4102 2.7 38.5 1.0 FE1 A:SF4102 2.7 38.5 1.0 FE3 A:SF4102 2.8 38.5 1.0 N A:CYS40 3.3 48.8 1.0 CB A:CYS40 3.5 48.7 1.0 CA A:CYS40 3.7 48.7 1.0 S4 A:SF4102 3.8 37.4 1.0 C A:GLU39 3.9 49.1 1.0 CD A:PRO19 4.1 43.5 1.0 CA A:GLU39 4.3 48.9 1.0 N A:GLN48 4.4 35.1 1.0 CA A:PRO47 4.4 38.4 1.0 N A:GLU39 4.5 48.2 1.0 CB A:PRO47 4.6 37.6 1.0 CG A:PRO19 4.6 42.8 1.0 O A:GLU39 4.7 49.9 1.0 C A:PRO47 4.9 36.9 1.0 SG A:CYS18 4.9 47.7 1.0 SG A:CYS49 4.9 33.0 1.0

M.Unciuleac, M.Boll, E.Warkentin, U.Ermler. Crystallization of 4-Hydroxybenzoyl-Coa Reductase and the Structure of Its Electron Donor Ferredoxin. Acta Crystallogr.,Sect.D V. 60 388 2004.
ISSN: ISSN 0907-4449
PubMed: 14747735
DOI: 10.1107/S0907444903028506