Iron in PDB 4uhw: Human Aldehyde Oxidase

All present enzymatic activity of Human Aldehyde Oxidase:
1.2.3.1;

The structure of Human Aldehyde Oxidase, PDB code: 4uhw was solved by C.Coelho, M.J.Romao, T.Santos-Silva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	105.31 / 2.60
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	148.930, 148.930, 133.250, 90.00, 90.00, 90.00
R / Rfree (%)	18.875 / 23.3

The structure of Human Aldehyde Oxidase also contains other interesting chemical elements:

Molybdenum

(Mo)

1 atom

The binding sites of Iron atom in the Human Aldehyde Oxidase (pdb code 4uhw). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Human Aldehyde Oxidase, PDB code: 4uhw:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Human Aldehyde Oxidase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Human Aldehyde Oxidase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe3001 b:49.9 occ:1.00 FE1 A:FES3001 0.0 49.9 1.0 SG A:CYS117 2.1 48.9 1.0 S2 A:FES3001 2.2 47.5 1.0 S1 A:FES3001 2.2 46.6 1.0 SG A:CYS149 2.4 47.6 1.0 FE2 A:FES3001 3.0 47.0 1.0 CB A:CYS117 3.2 47.3 1.0 CB A:CYS149 3.4 49.1 1.0 CA A:CYS149 3.9 50.4 1.0 N A:CYS117 4.1 45.7 1.0 CA A:CYS117 4.2 46.4 1.0 N A:ARG150 4.4 50.4 1.0 C A:CYS149 4.6 51.0 1.0 CG2 A:THR152 4.7 51.6 1.0 N A:CYS151 4.7 50.2 1.0 CB A:CYS151 4.7 48.7 1.0 C A:CYS117 4.8 46.5 1.0 SG A:CYS151 4.8 48.0 1.0 SG A:CYS114 4.8 52.0 1.0 O A:LEU148 4.9 51.9 1.0 N A:PHE116 5.0 42.7 1.0 N A:GLY115 5.0 46.0 1.0

Iron binding site 2 out of 4 in the Human Aldehyde Oxidase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Human Aldehyde Oxidase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe3001 b:47.0 occ:1.00 FE2 A:FES3001 0.0 47.0 1.0 S2 A:FES3001 2.2 47.5 1.0 S1 A:FES3001 2.2 46.6 1.0 SG A:CYS114 2.4 52.0 1.0 SG A:CYS151 2.4 48.0 1.0 FE1 A:FES3001 3.0 49.9 1.0 CB A:CYS114 3.3 49.8 1.0 CB A:CYS151 3.4 48.7 1.0 N A:CYS114 3.6 49.4 1.0 CA A:CYS114 3.9 48.4 1.0 N A:GLY115 3.9 46.0 1.0 N A:CYS151 4.2 50.2 1.0 C A:CYS114 4.3 46.5 1.0 CA A:CYS151 4.4 49.3 1.0 N A:PHE116 4.5 42.7 1.0 SG A:CYS149 4.5 47.6 1.0 C A:GLN113 4.7 49.4 1.0 CB A:GLN113 4.8 48.8 1.0 SG A:CYS117 4.8 48.9 1.0 N A:ARG150 4.8 50.4 1.0 CA A:GLY115 4.9 44.3 1.0

Iron binding site 3 out of 4 in the Human Aldehyde Oxidase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Human Aldehyde Oxidase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe3002 b:75.8 occ:1.00 FE1 A:FES3002 0.0 75.8 1.0 S1 A:FES3002 2.2 78.1 1.0 S2 A:FES3002 2.2 76.0 1.0 SG A:CYS49 2.3 55.2 1.0 SG A:CYS44 2.9 68.8 1.0 FE2 A:FES3002 3.1 74.6 1.0 N A:CYS44 3.2 60.2 1.0 CB A:CYS49 3.4 54.1 1.0 N A:CYS49 3.5 57.0 1.0 N A:GLY45 3.6 64.3 1.0 CB A:CYS44 3.8 65.4 1.0 CA A:CYS44 3.8 63.3 1.0 CA A:CYS49 3.9 54.5 1.0 N A:GLY50 3.9 50.4 1.0 C A:GLY43 4.0 58.4 1.0 C A:CYS44 4.1 63.8 1.0 CA A:GLY43 4.2 56.6 1.0 N A:GLY48 4.3 62.6 1.0 N A:GLY43 4.3 55.1 1.0 C A:CYS49 4.3 51.9 1.0 N A:GLY47 4.4 65.7 1.0 N A:ALA51 4.5 49.0 1.0 C A:GLY48 4.7 59.5 1.0 C A:GLY47 4.7 64.7 1.0 CA A:GLY45 4.7 66.3 1.0 N A:GLY46 4.7 69.3 1.0 SG A:CYS52 4.7 52.4 1.0 CA A:GLY47 4.7 65.4 1.0 SG A:CYS74 4.9 52.2 1.0 CB A:ALA51 4.9 49.0 1.0 CA A:GLY48 4.9 61.5 1.0 CA A:GLY50 5.0 50.2 1.0

Iron binding site 4 out of 4 in the Human Aldehyde Oxidase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Human Aldehyde Oxidase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe3002 b:74.6 occ:1.00 FE2 A:FES3002 0.0 74.6 1.0 SG A:CYS52 2.1 52.4 1.0 S2 A:FES3002 2.2 76.0 1.0 S1 A:FES3002 2.2 78.1 1.0 SG A:CYS74 2.5 52.2 1.0 FE1 A:FES3002 3.1 75.8 1.0 CB A:CYS52 3.4 50.8 1.0 CB A:CYS74 3.4 51.6 1.0 CB A:ASN72 4.1 55.8 1.0 N A:CYS52 4.2 50.1 1.0 N A:CYS74 4.3 51.0 1.0 N A:GLY45 4.3 64.3 1.0 N A:GLY47 4.3 65.7 1.0 CA A:CYS52 4.4 49.7 1.0 CA A:CYS74 4.5 51.4 1.0 CA A:GLY47 4.5 65.4 1.0 CA A:GLY45 4.6 66.3 1.0 CG A:ASN72 4.7 58.5 1.0 ND2 A:ASN72 4.7 58.7 1.0 SG A:CYS49 4.8 55.2 1.0 CA A:ASN72 4.9 54.3 1.0 CD2 A:LEU28 5.0 47.2 1.0 N A:ALA51 5.0 49.0 1.0

C.Coelho, A.Foti, T.Hartmann, T.Santos-Silva, S.Leimkuhler, M.J.Romao. Structural Insights Into Xenobiotic and Inhibitor Binding to Human Aldehyde Oxidase Nat.Chem.Biol. V. 11 779 2015.
ISSN: ISSN 1552-4450
PubMed: 26322824
DOI: 10.1038/NCHEMBIO.1895