Potassium in PDB 8bb8: Crystal Structure of Human Aldehyde Dehydrogenase ALDH3A1 in Complex with Octanal

All present enzymatic activity of Crystal Structure of Human Aldehyde Dehydrogenase ALDH3A1 in Complex with Octanal:
1.2.1.5;

The structure of Crystal Structure of Human Aldehyde Dehydrogenase ALDH3A1 in Complex with Octanal, PDB code: 8bb8 was solved by M.Schwartz, F.Neiers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.66 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.341, 85.821, 169.209, 90, 90, 90
R / Rfree (%)	18 / 22.8

The binding sites of Potassium atom in the Crystal Structure of Human Aldehyde Dehydrogenase ALDH3A1 in Complex with Octanal (pdb code 8bb8). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 4 binding sites of Potassium where determined in the Crystal Structure of Human Aldehyde Dehydrogenase ALDH3A1 in Complex with Octanal, PDB code: 8bb8:
Jump to Potassium binding site number: 1; 2; 3; 4;

Potassium binding site 1 out of 4 in the Crystal Structure of Human Aldehyde Dehydrogenase ALDH3A1 in Complex with Octanal


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of Crystal Structure of Human Aldehyde Dehydrogenase ALDH3A1 in Complex with Octanal within 5.0Å range: probe atom residue distance (Å) B Occ A:K501 b:24.8 occ:1.00 O A:HOH697 2.7 17.2 1.0 O A:HOH847 2.8 26.3 1.0 O A:ASP322 2.8 16.7 1.0 O A:THR321 3.3 16.8 1.0 O A:HOH716 3.3 21.2 1.0 C A:ASP322 3.6 17.2 1.0 CB A:LYS301 4.2 17.2 1.0 CA A:VAL323 4.2 13.7 1.0 CB A:ASP322 4.3 18.5 1.0 N A:LYS301 4.3 17.1 1.0 N A:VAL323 4.3 15.3 1.0 OE1 A:GLN300 4.4 21.3 1.0 C A:THR321 4.4 17.6 1.0 CA A:ASP322 4.5 18.6 1.0 N A:ASP324 4.7 17.0 1.0 O A:HOH635 4.8 18.5 1.0 C A:VAL323 4.9 14.0 1.0 CA A:LYS301 4.9 18.0 1.0 N A:ASP322 4.9 15.3 1.0

Potassium binding site 2 out of 4 in the Crystal Structure of Human Aldehyde Dehydrogenase ALDH3A1 in Complex with Octanal


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of Crystal Structure of Human Aldehyde Dehydrogenase ALDH3A1 in Complex with Octanal within 5.0Å range: probe atom residue distance (Å) B Occ A:K502 b:67.3 occ:1.00 O A:LYS439 3.1 40.5 1.0 O A:TYR442 3.2 34.7 1.0 O A:HOH992 3.2 46.0 1.0 O A:PRO444 3.9 34.6 1.0 C A:LYS439 4.1 40.4 1.0 C A:TYR442 4.2 33.0 1.0 O A:HOH615 4.3 41.7 1.0 CA A:VAL440 4.4 41.5 1.0 CB A:TYR442 4.6 35.0 1.0 O A:VAL440 4.6 43.0 1.0 C A:VAL440 4.6 43.9 1.0 O A:PRO443 4.6 35.9 1.0 N A:TYR442 4.6 32.9 1.0 C A:PRO443 4.7 37.6 1.0 N A:VAL440 4.7 42.4 1.0 CA A:TYR442 4.7 33.1 1.0 N A:PRO444 4.8 40.6 1.0 CD A:PRO444 4.9 40.3 1.0 C A:PRO444 5.0 37.2 1.0

Potassium binding site 3 out of 4 in the Crystal Structure of Human Aldehyde Dehydrogenase ALDH3A1 in Complex with Octanal


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 3 of Crystal Structure of Human Aldehyde Dehydrogenase ALDH3A1 in Complex with Octanal within 5.0Å range: probe atom residue distance (Å) B Occ B:K601 b:48.0 occ:1.00 O B:GLU79 2.6 26.1 1.0 O B:ALA82 2.9 19.8 1.0 O B:HOH714 3.1 35.0 1.0 O B:TRP80 3.2 21.5 1.0 C B:TRP80 3.7 24.3 1.0 C B:GLU79 3.8 27.2 1.0 C B:ALA82 3.8 21.3 1.0 N B:ALA82 3.9 26.2 1.0 CA B:TRP80 4.0 24.9 1.0 CB B:GLU84 4.0 20.3 1.0 O B:HOH876 4.1 26.3 1.0 O B:HOH878 4.1 22.5 1.0 CB B:ALA82 4.1 25.3 1.0 CA B:ALA82 4.2 24.9 1.0 N B:TRP80 4.4 22.8 1.0 O B:ASP83 4.5 21.7 1.0 OE1 B:GLU84 4.6 27.8 1.0 CA B:GLU84 4.6 16.9 1.0 N B:ALA81 4.6 22.0 1.0 C B:ASP83 4.6 23.9 1.0 C B:ALA81 4.7 22.9 1.0 CG B:GLU84 4.7 21.1 1.0 N B:GLU84 4.7 19.2 1.0 O B:HOH1067 4.9 43.9 1.0 N B:ASP83 5.0 16.1 1.0 CA B:GLU79 5.0 25.9 1.0

Potassium binding site 4 out of 4 in the Crystal Structure of Human Aldehyde Dehydrogenase ALDH3A1 in Complex with Octanal


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 4 of Crystal Structure of Human Aldehyde Dehydrogenase ALDH3A1 in Complex with Octanal within 5.0Å range: probe atom residue distance (Å) B Occ B:K602 b:46.6 occ:1.00 O B:HOH894 2.7 34.9 1.0 O B:LYS439 2.7 23.5 1.0 O B:TYR442 2.7 19.4 1.0 O B:HOH919 2.8 33.4 1.0 O B:HOH1019 3.5 38.9 1.0 C B:TYR442 3.7 23.9 1.0 C B:LYS439 3.8 25.2 1.0 O B:PRO444 4.0 22.6 1.0 N B:TYR442 4.1 19.9 1.0 CB B:TYR442 4.1 17.6 1.0 O B:VAL440 4.1 23.9 1.0 CA B:VAL440 4.2 27.1 1.0 C B:VAL440 4.2 26.3 1.0 CA B:TYR442 4.2 19.0 1.0 O B:HOH709 4.4 28.1 1.0 N B:VAL440 4.4 23.5 1.0 O B:HOH1087 4.5 40.5 1.0 O B:PRO443 4.5 19.2 1.0 C B:PRO443 4.6 20.9 1.0 O B:HOH746 4.6 36.8 1.0 O B:HOH931 4.7 24.4 1.0 N B:PRO443 4.8 22.4 1.0 N B:ARG441 4.8 22.5 1.0 CA B:LYS439 4.8 24.5 1.0 N B:PRO444 4.9 20.1 1.0 CA B:PRO443 5.0 21.9 1.0 CB B:LYS439 5.0 30.1 1.0

V.Boichot, F.Menetrier, J.M.Saliou, F.Lirussi, F.Canon, M.Folia, J.M.Heydel, T.Hummel, S.Menzel, M.Steinke, S.Hackenberg, M.Schwartz, F.Neiers. Characterization of Human Oxidoreductases Involved in Aldehyde Odorant Metabolism. Sci Rep V. 13 4876 2023.
ISSN: ESSN 2045-2322
PubMed: 36966166
DOI: 10.1038/S41598-023-31769-4