Chlorine in PDB 4usa: Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Trans-Cinnamaldehyde

All present enzymatic activity of Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Trans-Cinnamaldehyde:
1.2.99.7;

The structure of Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Trans-Cinnamaldehyde, PDB code: 4usa was solved by H.D.Correia, 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)	123.97 / 1.13
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	143.143, 143.143, 161.954, 90.00, 90.00, 120.00
R / Rfree (%)	10.165 / 12.172

The structure of Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Trans-Cinnamaldehyde also contains other interesting chemical elements:

Molybdenum	(Mo)	1 atom
Magnesium	(Mg)	4 atoms
Iron	(Fe)	4 atoms

The binding sites of Chlorine atom in the Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Trans-Cinnamaldehyde (pdb code 4usa). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Trans-Cinnamaldehyde, PDB code: 4usa:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Trans-Cinnamaldehyde


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Trans-Cinnamaldehyde within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl919 b:14.2 occ:1.00 O A:HOH2814 3.2 21.6 1.0 O A:HOH2738 3.3 20.9 1.0 N A:GLU899 3.3 9.7 1.0 CD A:PRO898 3.7 10.5 1.0 CB A:GLU899 3.7 10.2 1.0 N A:PRO898 3.8 9.9 1.0 CB A:TYR897 3.9 10.2 1.0 CA A:GLU899 4.1 10.1 1.0 CB A:PRO898 4.1 10.9 1.0 C A:PRO898 4.3 9.8 1.0 CA A:PRO898 4.3 10.1 1.0 CG A:PRO898 4.3 12.1 1.0 C A:TYR897 4.4 9.8 1.0 CA A:TYR897 4.6 9.7 1.0 CG A:TYR897 4.6 9.9 1.0 OE1 A:GLU899 4.8 14.2 1.0 O A:HOH3292 4.8 28.2 1.0 O A:HOH2762 4.9 20.5 1.0 CD1 A:TYR897 4.9 11.3 1.0 O A:HOH2750 5.0 34.9 1.0

Chlorine binding site 2 out of 2 in the Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Trans-Cinnamaldehyde


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Trans-Cinnamaldehyde within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl920 b:13.4 occ:1.00 O A:HOH2806 3.1 22.5 1.0 O A:HOH2392 3.2 17.9 1.0 O A:HOH2808 3.2 27.2 1.0 N A:TYR892 3.2 7.9 1.0 N A:ARG893 3.3 8.1 1.0 CB A:ARG893 3.9 8.8 1.0 CA A:TYR892 3.9 8.1 1.0 CG A:ARG893 3.9 9.1 1.0 CB A:TYR892 4.0 8.9 1.0 CA A:ILE891 4.1 8.7 1.0 C A:ILE891 4.1 8.2 1.0 C A:TYR892 4.1 7.9 1.0 CG2 A:ILE891 4.1 10.7 1.0 CA A:ARG893 4.1 8.1 1.0 CD A:LYS900 4.3 11.7 1.0 O A:ARG893 4.3 9.0 1.0 CD2 A:TYR892 4.4 10.2 1.0 O A:HOH3366 4.4 20.1 1.0 CD A:ARG893 4.5 9.9 1.0 CD1 A:ILE891 4.6 13.7 1.0 CB A:ILE891 4.7 9.1 1.0 C A:ARG893 4.7 7.6 1.0 CG A:TYR892 4.7 9.1 1.0 CG A:LYS900 4.8 11.4 1.0 O A:ARG890 4.8 10.9 1.0 O A:HOH2820 4.8 37.0 1.0 O A:HOH2805 4.8 50.2 1.0 O A:HOH3371 4.8 42.7 1.0

H.D.Correia, J.Marangon, C.D.Brondino, J.J.G.Moura, M.J.Romao, P.J.Gonzalez, T.Santos-Silva. Aromatic Aldehydes at the Active Site of Aldehyde Oxidoreductase From Desulfovibrio Gigas: Reactivity and Molecular Details of the Enzyme-Substrate and Enzyme- Product Interaction. J.Biol.Inorg.Chem. 2014.
ISSN: ESSN 1432-1327
PubMed: 25261288
DOI: 10.1007/S00775-014-1196-4