Magnesium in PDB 5abm: Sheep Aldehyde Dehydrogenase 1A1

All present enzymatic activity of Sheep Aldehyde Dehydrogenase 1A1:
1.2.1.36;

The structure of Sheep Aldehyde Dehydrogenase 1A1, PDB code: 5abm was solved by M.F.Koch, S.Harteis, I.D.Blank, G.Pestel, L.F.Tietze, C.Ochsenfeld, S.Schneider, S.A.Sieber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	151.85 / 1.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	187.985, 80.804, 171.408, 90.00, 117.97, 90.00
R / Rfree (%)	18 / 20.3

The binding sites of Magnesium atom in the Sheep Aldehyde Dehydrogenase 1A1 (pdb code 5abm). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Sheep Aldehyde Dehydrogenase 1A1, PDB code: 5abm:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Sheep Aldehyde Dehydrogenase 1A1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Sheep Aldehyde Dehydrogenase 1A1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg502 b:32.1 occ:1.00 O1N A:TXE501 2.0 26.3 1.0 O A:HOH2360 2.0 26.3 1.0 O A:HOH2216 2.1 26.6 1.0 O A:HOH2280 2.1 29.0 1.0 O A:HOH2212 2.2 27.6 1.0 O1P A:TXE501 2.3 22.9 1.0 PN A:TXE501 3.3 31.5 1.0 O3 A:TXE501 3.5 26.4 1.0 PA A:TXE501 3.6 27.1 1.0 O A:HOH2361 4.0 30.7 1.0 O A:HOH2183 4.1 21.2 1.0 C5B A:TXE501 4.2 24.2 1.0 CG2 A:VAL249 4.2 19.5 1.0 OE2 A:GLU348 4.2 34.8 1.0 O5B A:TXE501 4.3 29.7 1.0 O2P A:TXE501 4.3 17.7 1.0 O2N A:TXE501 4.3 24.2 1.0 OE2 A:GLU248 4.5 49.0 1.0 OG A:SER246 4.5 19.4 1.0 O5' A:TXE501 4.6 20.8 1.0 C8A A:TXE501 4.7 17.6 1.0 N7A A:TXE501 5.0 14.4 1.0

Magnesium binding site 2 out of 4 in the Sheep Aldehyde Dehydrogenase 1A1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Sheep Aldehyde Dehydrogenase 1A1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg502 b:29.6 occ:1.00 O B:HOH2330 2.0 29.0 1.0 O B:HOH2209 2.0 30.7 1.0 O2N B:TXE501 2.1 27.1 1.0 O2P B:TXE501 2.1 27.6 1.0 O B:HOH2205 2.4 30.0 1.0 PN B:TXE501 3.3 33.6 1.0 PA B:TXE501 3.3 24.1 1.0 O3 B:TXE501 3.5 27.9 1.0 O B:HOH2176 3.9 23.4 1.0 CG2 B:VAL249 4.2 20.6 1.0 O B:HOH2181 4.2 42.2 1.0 O1P B:TXE501 4.3 19.0 1.0 O1N B:TXE501 4.3 29.9 1.0 O5B B:TXE501 4.4 28.0 1.0 O B:HOH2331 4.4 20.6 0.5 OE2 B:GLU348 4.4 36.3 1.0 O5' B:TXE501 4.4 21.5 1.0 C5B B:TXE501 4.5 26.2 1.0 C8A B:TXE501 4.5 15.6 1.0 OG B:SER246 4.6 18.9 1.0 OE2 B:GLU248 4.6 47.2 1.0 N7A B:TXE501 4.8 14.8 1.0

Magnesium binding site 3 out of 4 in the Sheep Aldehyde Dehydrogenase 1A1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Sheep Aldehyde Dehydrogenase 1A1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg502 b:24.2 occ:1.00 O C:HOH2355 1.9 25.8 1.0 O C:HOH2208 2.0 27.3 1.0 O1N C:TXE501 2.1 22.6 1.0 O2P C:TXE501 2.1 21.7 1.0 O C:HOH2278 2.3 30.4 1.0 O C:HOH2205 2.3 22.0 1.0 PN C:TXE501 3.3 26.0 1.0 PA C:TXE501 3.3 22.0 1.0 O3 C:TXE501 3.4 24.1 1.0 O C:HOH2178 4.0 23.4 1.0 O A:HOH2289 4.1 31.0 1.0 CG2 C:VAL249 4.2 21.2 1.0 O1P C:TXE501 4.2 19.0 1.0 OE2 C:GLU348 4.3 32.8 1.0 O5B C:TXE501 4.3 21.0 1.0 O2N C:TXE501 4.3 25.8 1.0 C5B C:TXE501 4.4 21.4 1.0 O5' C:TXE501 4.4 17.8 1.0 OE2 C:GLU248 4.5 38.6 1.0 OG C:SER246 4.5 18.4 1.0 C8A C:TXE501 4.7 17.7 1.0 N7A C:TXE501 5.0 17.4 1.0

Magnesium binding site 4 out of 4 in the Sheep Aldehyde Dehydrogenase 1A1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Sheep Aldehyde Dehydrogenase 1A1 within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg502 b:36.6 occ:1.00 O D:HOH2287 2.0 30.8 1.0 O D:HOH2191 2.1 29.1 1.0 O2N D:TXE501 2.1 25.4 1.0 O2P D:TXE501 2.2 28.1 1.0 O D:HOH2240 2.3 36.3 1.0 O D:HOH2187 2.4 30.6 1.0 PN D:TXE501 3.4 35.6 1.0 PA D:TXE501 3.5 29.1 1.0 O3 D:TXE501 3.7 27.0 1.0 O D:HOH2288 3.9 31.2 1.0 O D:HOH2162 3.9 26.0 1.0 CG2 D:VAL249 4.1 20.9 1.0 O1P D:TXE501 4.3 18.8 1.0 O1N D:TXE501 4.4 26.3 1.0 OE2 D:GLU348 4.4 36.3 1.0 C5B D:TXE501 4.4 25.8 1.0 O5B D:TXE501 4.4 28.9 1.0 C8A D:TXE501 4.5 19.1 1.0 O5' D:TXE501 4.5 23.6 1.0 OG D:SER246 4.6 20.0 1.0 OE2 D:GLU248 4.7 49.7 1.0 N7A D:TXE501 4.7 15.2 1.0

M.F.Koch, S.Harteis, I.D.Blank, G.Pestel, L.F.Tietze, C.Ochsenfeld, S.Schneider, S.A.Sieber. Structural, Biochemical, and Computational Studies Reveal the Mechanism of Selective Aldehyde Dehydrogenase 1A1 Inhibition By Cytotoxic Duocarmycin Analogues. Angew.Chem.Int.Ed.Engl. V. 54 13550 2015.
ISSN: ISSN 1433-7851
PubMed: 26373694
DOI: 10.1002/ANIE.201505749