Chlorine in PDB 4us9: Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with 3-Phenylpropionaldehyde

All present enzymatic activity of Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with 3-Phenylpropionaldehyde:
1.2.99.7;

The structure of Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with 3-Phenylpropionaldehyde, PDB code: 4us9 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)	124.51 / 1.40
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	143.766, 143.766, 162.544, 90.00, 90.00, 120.00
R / Rfree (%)	9.343 / 11.696

The structure of Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with 3-Phenylpropionaldehyde 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 3-Phenylpropionaldehyde (pdb code 4us9). 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 3-Phenylpropionaldehyde, PDB code: 4us9:
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 3-Phenylpropionaldehyde


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 3-Phenylpropionaldehyde within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl919 b:10.9 occ:1.00 O A:HOH2753 3.1 19.5 1.0 O A:HOH2362 3.2 16.5 1.0 O A:HOH2756 3.2 24.7 1.0 N A:TYR892 3.2 5.3 1.0 N A:ARG893 3.4 5.6 1.0 CB A:ARG893 3.9 6.1 1.0 CA A:TYR892 4.0 5.7 1.0 CG A:ARG893 4.0 6.8 1.0 CB A:TYR892 4.0 6.2 1.0 CA A:ILE891 4.1 6.0 1.0 CG2 A:ILE891 4.1 7.4 1.0 C A:ILE891 4.1 5.9 1.0 C A:TYR892 4.1 5.5 1.0 CA A:ARG893 4.2 5.8 1.0 CD A:LYS900 4.3 9.4 1.0 O A:ARG893 4.3 6.8 1.0 CD2 A:TYR892 4.5 7.6 1.0 O A:HOH3320 4.5 17.3 1.0 CD1 A:ILE891 4.6 9.5 1.0 CD A:ARG893 4.6 6.9 1.0 CB A:ILE891 4.6 6.8 1.0 C A:ARG893 4.7 5.3 1.0 CG A:TYR892 4.7 6.5 1.0 CG A:LYS900 4.8 8.9 1.0 O A:HOH2765 4.8 33.0 1.0 O A:HOH2754 4.8 45.7 1.0 O A:ARG890 4.8 7.8 1.0 O A:HOH3325 4.8 40.9 1.0

Chlorine binding site 2 out of 2 in the Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with 3-Phenylpropionaldehyde


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 3-Phenylpropionaldehyde within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl920 b:11.9 occ:1.00 O A:HOH2761 3.2 21.3 1.0 O A:HOH2704 3.2 17.5 1.0 N A:GLU899 3.3 7.1 1.0 CD A:PRO898 3.7 7.1 1.0 CB A:GLU899 3.7 7.9 1.0 N A:PRO898 3.8 7.1 1.0 CB A:TYR897 4.0 7.9 1.0 CB A:PRO898 4.1 7.8 1.0 CA A:GLU899 4.1 7.6 1.0 C A:PRO898 4.3 7.1 1.0 CA A:PRO898 4.3 6.8 1.0 CG A:PRO898 4.3 8.4 1.0 C A:TYR897 4.4 6.8 1.0 CA A:TYR897 4.7 7.0 1.0 CG A:TYR897 4.7 8.4 1.0 O A:HOH3253 4.7 26.8 1.0 OE1 A:GLU899 4.8 12.2 1.0 O A:HOH2726 5.0 21.2 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