Iron in PDB 1dgj: Crystal Structure of the Aldehyde Oxidoreductase From Desulfovibrio Desulfuricans Atcc 27774

The structure of Crystal Structure of the Aldehyde Oxidoreductase From Desulfovibrio Desulfuricans Atcc 27774, PDB code: 1dgj was solved by J.M.Rebelo, S.Macieira, J.M.Dias, R.Huber, M.J.Romao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.80 / 2.80
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	156.639, 156.639, 177.149, 90.00, 90.00, 120.00
R / Rfree (%)	16.4 / 22.4

The structure of Crystal Structure of the Aldehyde Oxidoreductase From Desulfovibrio Desulfuricans Atcc 27774 also contains other interesting chemical elements:

Molybdenum

(Mo)

1 atom

The binding sites of Iron atom in the Crystal Structure of the Aldehyde Oxidoreductase From Desulfovibrio Desulfuricans Atcc 27774 (pdb code 1dgj). 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 the Aldehyde Oxidoreductase From Desulfovibrio Desulfuricans Atcc 27774, PDB code: 1dgj:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of the Aldehyde Oxidoreductase From Desulfovibrio Desulfuricans Atcc 27774


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 Aldehyde Oxidoreductase From Desulfovibrio Desulfuricans Atcc 27774 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe908 b:28.2 occ:1.00 FE1 A:FES908 0.0 28.2 1.0 S1 A:FES908 2.2 28.3 1.0 S2 A:FES908 2.2 29.9 1.0 SG A:CYS100 2.3 21.6 1.0 SG A:CYS139 2.3 24.6 1.0 FE2 A:FES908 2.7 31.9 1.0 CB A:CYS139 3.2 22.8 1.0 CB A:CYS100 3.5 24.0 1.0 N A:CYS100 3.8 20.6 1.0 N A:GLY101 4.0 23.9 1.0 CA A:CYS100 4.1 24.0 1.0 N A:CYS139 4.2 16.0 1.0 CA A:CYS139 4.4 20.3 1.0 SG A:CYS137 4.4 23.4 1.0 C A:CYS100 4.4 23.6 1.0 N A:PHE102 4.4 21.6 1.0 SG A:CYS103 4.6 27.0 1.0 O A:HOH1022 4.7 39.4 1.0 CB A:GLN99 4.8 20.2 1.0 CA A:GLY101 4.9 23.8 1.0 C A:GLN99 4.9 20.5 1.0 N A:CYS103 4.9 23.4 1.0

Iron binding site 2 out of 4 in the Crystal Structure of the Aldehyde Oxidoreductase From Desulfovibrio Desulfuricans Atcc 27774


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 Aldehyde Oxidoreductase From Desulfovibrio Desulfuricans Atcc 27774 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe908 b:31.9 occ:1.00 FE2 A:FES908 0.0 31.9 1.0 S2 A:FES908 2.2 29.9 1.0 S1 A:FES908 2.2 28.3 1.0 SG A:CYS103 2.3 27.0 1.0 SG A:CYS137 2.3 23.4 1.0 FE1 A:FES908 2.7 28.2 1.0 CB A:CYS137 3.4 23.8 1.0 CB A:CYS103 3.5 18.2 1.0 CA A:CYS137 3.8 25.1 1.0 N A:ARG138 4.2 21.7 1.0 CB A:CYS139 4.2 22.8 1.0 N A:CYS139 4.2 16.0 1.0 N A:CYS103 4.3 23.4 1.0 C A:CYS137 4.4 24.6 1.0 SG A:CYS139 4.4 24.6 1.0 O A:HOH1044 4.5 17.3 1.0 CA A:CYS103 4.5 24.7 1.0 SG A:CYS100 4.6 21.6 1.0 CA A:CYS139 4.8 20.3 1.0 N A:THR140 4.9 24.0 1.0

Iron binding site 3 out of 4 in the Crystal Structure of the Aldehyde Oxidoreductase From Desulfovibrio Desulfuricans Atcc 27774


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 Aldehyde Oxidoreductase From Desulfovibrio Desulfuricans Atcc 27774 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe909 b:41.3 occ:1.00 FE1 A:FES909 0.0 41.3 1.0 S1 A:FES909 2.2 40.6 1.0 S2 A:FES909 2.2 39.8 1.0 SG A:CYS45 2.3 35.9 1.0 SG A:CYS40 2.4 38.4 1.0 FE2 A:FES909 2.7 39.9 1.0 N A:CYS45 3.5 35.5 1.0 CB A:CYS45 3.5 36.9 1.0 N A:CYS40 3.6 34.4 1.0 N A:GLY46 3.7 29.7 1.0 N A:GLY41 3.7 37.7 1.0 CB A:CYS40 3.8 34.8 1.0 CA A:CYS45 3.9 34.8 1.0 N A:GLN44 4.0 42.2 1.0 N A:GLY43 4.1 43.2 1.0 C A:CYS45 4.1 32.1 1.0 CA A:CYS40 4.1 35.2 1.0 N A:ALA47 4.2 24.1 1.0 N A:GLY39 4.3 35.4 1.0 CA A:GLY43 4.3 41.4 1.0 SG A:CYS60 4.4 36.8 1.0 C A:CYS40 4.4 37.0 1.0 C A:GLY39 4.5 33.4 1.0 C A:GLY43 4.5 41.1 1.0 N A:LYS42 4.5 41.0 1.0 CA A:GLY39 4.5 32.4 1.0 C A:GLN44 4.6 38.5 1.0 CA A:GLY46 4.6 23.8 1.0 SG A:CYS48 4.6 32.0 1.0 CA A:GLY41 4.7 37.0 1.0 CA A:GLN44 4.9 39.4 1.0 C A:GLY46 4.9 24.7 1.0 CB A:ALA47 4.9 19.7 1.0 N A:CYS48 5.0 30.3 1.0

Iron binding site 4 out of 4 in the Crystal Structure of the Aldehyde Oxidoreductase From Desulfovibrio Desulfuricans Atcc 27774


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 Aldehyde Oxidoreductase From Desulfovibrio Desulfuricans Atcc 27774 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe909 b:39.9 occ:1.00 FE2 A:FES909 0.0 39.9 1.0 S2 A:FES909 2.2 39.8 1.0 S1 A:FES909 2.3 40.6 1.0 SG A:CYS48 2.3 32.0 1.0 SG A:CYS60 2.3 36.8 1.0 FE1 A:FES909 2.7 41.3 1.0 CB A:CYS60 3.2 26.7 1.0 CB A:CYS48 3.5 31.2 1.0 N A:GLY43 4.0 43.2 1.0 CA A:GLY43 4.1 41.4 1.0 N A:CYS48 4.2 30.3 1.0 N A:CYS60 4.3 29.0 1.0 CB A:ARG58 4.3 31.1 1.0 CA A:CYS60 4.4 28.9 1.0 CA A:CYS48 4.5 29.7 1.0 SG A:CYS40 4.5 38.4 1.0 CG A:ARG58 4.5 35.6 1.0 SG A:CYS45 4.6 35.9 1.0 N A:GLY41 4.6 37.7 1.0 CA A:GLY41 4.8 37.0 1.0 N A:GLY46 4.8 29.7 1.0 N A:LYS42 4.9 41.0 1.0 N A:ALA47 4.9 24.1 1.0 C A:GLY43 5.0 41.1 1.0 C A:ARG58 5.0 29.1 1.0 CA A:ARG58 5.0 30.3 1.0

J.Rebelo, S.Macieira, J.M.Dias, R.Huber, C.S.Ascenso, F.Rusnak, J.J.Moura, I.Moura, M.J.Romao. Gene Sequence and Crystal Structure of the Aldehyde Oxidoreductase From Desulfovibrio Desulfuricans Atcc 27774. J.Mol.Biol. V. 297 135 2000.
ISSN: ISSN 0022-2836
PubMed: 10704312
DOI: 10.1006/JMBI.2000.3552