Iron in PDB 4uhx: Human Aldehyde Oxidase in Complex with Phthalazine and Thioridazine

All present enzymatic activity of Human Aldehyde Oxidase in Complex with Phthalazine and Thioridazine:
1.2.3.1;

The structure of Human Aldehyde Oxidase in Complex with Phthalazine and Thioridazine, PDB code: 4uhx 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)	105.17 / 2.70
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	148.732, 148.732, 132.808, 90.00, 90.00, 90.00
R / Rfree (%)	19.526 / 24.408

The structure of Human Aldehyde Oxidase in Complex with Phthalazine and Thioridazine also contains other interesting chemical elements:

Molybdenum

(Mo)

1 atom

The binding sites of Iron atom in the Human Aldehyde Oxidase in Complex with Phthalazine and Thioridazine (pdb code 4uhx). 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 in Complex with Phthalazine and Thioridazine, PDB code: 4uhx:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Human Aldehyde Oxidase in Complex with Phthalazine and Thioridazine


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 in Complex with Phthalazine and Thioridazine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe3001 b:52.7 occ:1.00 FE1 A:FES3001 0.0 52.7 1.0 SG A:CYS117 2.1 56.8 1.0 S2 A:FES3001 2.2 47.5 1.0 S1 A:FES3001 2.2 49.9 1.0 SG A:CYS149 2.4 51.1 1.0 FE2 A:FES3001 3.0 49.3 1.0 CB A:CYS117 3.3 55.4 1.0 CB A:CYS149 3.5 52.5 1.0 CA A:CYS149 4.0 53.1 1.0 N A:CYS117 4.1 54.2 1.0 CA A:CYS117 4.3 54.8 1.0 N A:ARG150 4.4 52.4 1.0 CG2 A:THR152 4.5 58.3 1.0 C A:CYS149 4.6 53.2 1.0 N A:CYS151 4.6 53.6 1.0 CB A:CYS151 4.7 54.0 1.0 SG A:CYS114 4.8 59.0 1.0 C A:CYS117 4.8 55.3 1.0 N A:GLY115 4.9 56.3 1.0 SG A:CYS151 4.9 54.3 1.0 O A:LEU148 5.0 55.6 1.0

Iron binding site 2 out of 4 in the Human Aldehyde Oxidase in Complex with Phthalazine and Thioridazine


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 in Complex with Phthalazine and Thioridazine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe3001 b:49.3 occ:1.00 FE2 A:FES3001 0.0 49.3 1.0 S2 A:FES3001 2.2 47.5 1.0 S1 A:FES3001 2.2 49.9 1.0 SG A:CYS114 2.3 59.0 1.0 SG A:CYS151 2.5 54.3 1.0 FE1 A:FES3001 3.0 52.7 1.0 CB A:CYS114 3.1 57.3 1.0 CB A:CYS151 3.3 54.0 1.0 N A:CYS114 3.5 57.1 1.0 CA A:CYS114 3.8 56.7 1.0 N A:GLY115 3.9 56.3 1.0 N A:CYS151 4.1 53.6 1.0 C A:CYS114 4.2 55.7 1.0 CA A:CYS151 4.4 54.2 1.0 N A:PHE116 4.5 52.8 1.0 SG A:CYS149 4.5 51.1 1.0 C A:GLN113 4.7 57.3 1.0 N A:ARG150 4.8 52.4 1.0 CB A:GLN113 4.9 57.3 1.0 SG A:CYS117 4.9 56.8 1.0 CA A:GLY115 4.9 54.9 1.0 C A:ARG150 5.0 53.2 1.0

Iron binding site 3 out of 4 in the Human Aldehyde Oxidase in Complex with Phthalazine and Thioridazine


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 in Complex with Phthalazine and Thioridazine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe3002 b:89.3 occ:1.00 FE1 A:FES3002 0.0 89.3 1.0 SG A:CYS49 2.2 62.9 1.0 S1 A:FES3002 2.2 90.6 1.0 S2 A:FES3002 2.2 92.7 1.0 FE2 A:FES3002 3.1 90.6 1.0 N A:CYS44 3.2 67.7 1.0 SG A:CYS44 3.3 71.9 1.0 CB A:CYS49 3.5 59.6 1.0 N A:CYS49 3.6 61.4 1.0 CB A:CYS44 3.8 70.1 1.0 N A:GLY45 3.9 69.5 1.0 N A:GLY50 3.9 56.1 1.0 CA A:CYS44 3.9 69.4 1.0 CA A:CYS49 3.9 59.4 1.0 C A:GLY43 4.1 65.7 1.0 CA A:GLY43 4.1 63.0 1.0 N A:ALA51 4.2 54.0 1.0 N A:GLY43 4.2 60.1 1.0 C A:CYS49 4.2 57.2 1.0 N A:GLY48 4.3 66.4 1.0 C A:CYS44 4.3 69.6 1.0 CB A:ALA51 4.6 52.8 1.0 N A:GLY47 4.7 69.4 1.0 C A:GLY48 4.7 63.4 1.0 SG A:CYS52 4.7 57.3 1.0 CA A:GLY50 4.8 55.3 1.0 C A:GLY47 4.9 68.7 1.0 CA A:ALA51 4.9 53.6 1.0 N A:CYS52 5.0 54.1 1.0 CA A:GLY47 5.0 69.2 1.0 CA A:GLY45 5.0 70.3 1.0 C A:GLY50 5.0 54.8 1.0 CA A:GLY48 5.0 64.8 1.0

Iron binding site 4 out of 4 in the Human Aldehyde Oxidase in Complex with Phthalazine and Thioridazine


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 in Complex with Phthalazine and Thioridazine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe3002 b:90.6 occ:1.00 FE2 A:FES3002 0.0 90.6 1.0 SG A:CYS52 2.2 57.3 1.0 S2 A:FES3002 2.2 92.7 1.0 S1 A:FES3002 2.2 90.6 1.0 SG A:CYS74 2.6 57.5 1.0 FE1 A:FES3002 3.1 89.3 1.0 CB A:CYS74 3.3 56.7 1.0 CB A:CYS52 3.5 54.8 1.0 N A:GLY47 4.1 69.4 1.0 CB A:ASN72 4.2 57.6 1.0 CA A:GLY47 4.3 69.2 1.0 N A:GLY45 4.3 69.5 1.0 N A:CYS52 4.3 54.1 1.0 N A:CYS74 4.3 56.3 1.0 CA A:CYS74 4.4 56.9 1.0 CA A:CYS52 4.5 54.1 1.0 CA A:GLY45 4.5 70.3 1.0 CG A:ASN72 4.6 59.1 1.0 ND2 A:ASN72 4.6 58.6 1.0 N A:GLY46 4.8 72.0 1.0 C A:GLY45 5.0 71.8 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