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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 4usa:

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

Molybdenum (Mo) 1 atom
Iron (Fe) 4 atoms
Chlorine (Cl) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium 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 Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Trans-Cinnamaldehyde, PDB code: 4usa:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 4usa

Go back to Magnesium Binding Sites List in 4usa
Magnesium binding site 1 out of 4 in the Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Trans-Cinnamaldehyde


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg 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:Mg915

b:11.2
occ:1.00
 OE2 A:GLU903 2.0 12.4 1.0
O A:HOH3376 2.1 13.9 1.0
OE2 A:GLU899 2.1 11.4 1.0
CD A:GLU903 3.1 14.1 1.0
CD A:GLU899 3.2 11.9 1.0
CG A:GLU899 3.5 11.4 1.0
CG A:GLU903 3.6 11.9 1.0
O A:HOH3375 3.9 23.9 1.0
OE1 A:GLU903 4.1 22.7 1.0
O A:HOH3377 4.2 47.3 1.0
OE1 A:GLU899 4.3 14.2 1.0
O A:HOH3382 4.8 40.2 1.0
O A:HOH3373 4.8 22.9 1.0

Magnesium binding site 2 out of 4 in 4usa

Go back to Magnesium Binding Sites List in 4usa
Magnesium binding site 2 out of 4 in the Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Trans-Cinnamaldehyde


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg 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:Mg916

b:24.1
occ:1.00
 O A:HOH2270 2.0 30.3 1.0
O A:HOH3393 2.0 34.7 1.0
O A:HOH2275 2.1 20.2 1.0
O A:HOH2448 2.1 31.9 1.0
O A:HOH3392 2.1 31.3 1.0
O A:HOH3394 2.2 31.0 1.0
O A:HOH2274 4.1 31.5 1.0
OE2 A:GLU162 4.2 22.8 1.0
O A:LEU85 4.2 13.2 1.0
OE1 A:GLU162 4.4 24.6 1.0
O A:HOH2106 4.4 34.8 1.0
O A:HOH2826 4.5 37.3 1.0
O A:HOH2248 4.5 15.4 1.0
CD A:PRO87 4.6 12.2 1.0
CD A:GLU162 4.7 20.6 1.0
OD1 A:ASN84 4.8 21.1 1.0

Magnesium binding site 3 out of 4 in 4usa

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Magnesium binding site 3 out of 4 in the Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Trans-Cinnamaldehyde


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Trans-Cinnamaldehyde within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg917

b:20.4
occ:1.00
 O A:HOH2998 2.1 15.4 1.0
O A:HOH3399 2.1 26.6 1.0
O A:HOH3398 2.1 21.4 1.0
O A:HOH3397 2.1 27.6 1.0
O A:HOH3395 2.1 23.5 1.0
O A:HOH3396 2.1 23.9 1.0
O A:HOH3000 4.0 23.2 1.0
O A:HOH2477 4.2 14.1 1.0
O A:HOH3046 4.2 21.0 1.0
O A:HOH2451 4.2 33.4 1.0
O A:HOH2478 4.2 19.6 1.0
O A:HOH2999 4.3 14.5 1.0
OD1 A:ASP572 4.4 11.7 1.0
O A:HOH3039 4.7 25.7 1.0
OD1 A:ASN511 4.8 14.3 1.0
O A:HOH2525 4.9 29.1 1.0

Magnesium binding site 4 out of 4 in 4usa

Go back to Magnesium Binding Sites List in 4usa
Magnesium binding site 4 out of 4 in the Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Trans-Cinnamaldehyde


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Aldehyde Oxidoreductase From Desulfovibrio Gigas (Mop), Soaked with Trans-Cinnamaldehyde within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg918

b:19.3
occ:1.00
 O A:HOH3323 2.0 20.9 1.0
O A:HOH3400 2.0 18.5 1.0
O A:HOH3324 2.1 21.4 1.0
O A:HOH3403 2.1 20.0 1.0
O A:HOH3402 2.1 24.0 1.0
O A:HOH3401 2.1 24.5 1.0
O A:HOH2758 4.1 22.2 1.0
O A:HOH2812 4.1 35.9 1.0
OD2 A:ASP826 4.1 12.9 0.7
O A:HOH2816 4.2 21.5 1.0
OD1 A:ASP826 4.3 13.8 0.7
O A:HOH2828 4.3 42.3 1.0
O A:HOH3316 4.3 15.3 1.0
O A:HOH3332 4.4 18.0 1.0
O A:HOH2762 4.4 20.5 1.0
O A:HOH3322 4.4 28.5 1.0
O A:HOH2757 4.5 37.3 1.0
CG A:ASP826 4.6 11.3 0.7

Reference:

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
Page generated: Tue Aug 20 04:58:30 2024

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