Magnesium in PDB 5ac0: Ovis Aries Aldehyde Dehydrogenase 1A1 in Complex with A Duocarmycin Analog

All present enzymatic activity of Ovis Aries Aldehyde Dehydrogenase 1A1 in Complex with A Duocarmycin Analog:
1.2.1.36;

The structure of Ovis Aries Aldehyde Dehydrogenase 1A1 in Complex with A Duocarmycin Analog, PDB code: 5ac0 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)	50.21 / 1.90
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	93.556, 150.644, 80.677, 90.00, 90.00, 90.00
R / Rfree (%)	15.343 / 19.668

The binding sites of Magnesium atom in the Ovis Aries Aldehyde Dehydrogenase 1A1 in Complex with A Duocarmycin Analog (pdb code 5ac0). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Ovis Aries Aldehyde Dehydrogenase 1A1 in Complex with A Duocarmycin Analog, PDB code: 5ac0:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Ovis Aries Aldehyde Dehydrogenase 1A1 in Complex with A Duocarmycin Analog


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Ovis Aries Aldehyde Dehydrogenase 1A1 in Complex with A Duocarmycin Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg552 b:45.4 occ:1.00 O A:HOH2229 2.0 37.0 1.0 O A:HOH2376 2.0 32.7 1.0 O1N A:NAD550 2.1 29.8 1.0 O2A A:NAD550 2.1 28.0 1.0 O A:HOH2290 2.1 38.8 1.0 O A:HOH2225 2.3 29.9 1.0 PN A:NAD550 3.3 38.5 1.0 PA A:NAD550 3.4 27.2 1.0 O3 A:NAD550 3.6 30.8 1.0 O A:HOH2196 4.0 23.4 1.0 O A:HOH2377 4.1 32.6 1.0 O5D A:NAD550 4.3 28.6 1.0 O1A A:NAD550 4.3 24.9 1.0 C5D A:NAD550 4.3 28.0 1.0 CG2 A:VAL249 4.3 25.5 1.0 OE2 A:GLU348 4.4 43.9 1.0 O5B A:NAD550 4.5 24.0 1.0 O2N A:NAD550 4.5 31.3 1.0 OG A:SER246 4.5 19.4 1.0 OE2 A:GLU248 4.7 55.2 1.0 C8A A:NAD550 4.7 19.8 1.0

Magnesium binding site 2 out of 2 in the Ovis Aries Aldehyde Dehydrogenase 1A1 in Complex with A Duocarmycin Analog


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Ovis Aries Aldehyde Dehydrogenase 1A1 in Complex with A Duocarmycin Analog within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg552 b:40.0 occ:1.00 O B:HOH2200 1.9 32.7 1.0 O B:HOH2317 1.9 45.5 1.0 O B:HOH2262 2.1 44.3 1.0 O1N B:NAD550 2.1 28.2 1.0 O2A B:NAD550 2.3 29.4 1.0 O B:HOH2197 2.4 30.2 1.0 PN B:NAD550 3.3 35.6 1.0 PA B:NAD550 3.6 28.5 1.0 O3 B:NAD550 3.7 27.6 1.0 O B:HOH2173 4.1 32.5 1.0 O B:HOH2318 4.1 41.7 1.0 CG2 B:VAL249 4.3 25.9 1.0 C5D B:NAD550 4.3 31.2 1.0 O5D B:NAD550 4.3 31.8 1.0 O1A B:NAD550 4.3 25.6 1.0 O2N B:NAD550 4.5 30.4 1.0 OE2 B:GLU248 4.5 45.9 1.0 OE2 B:GLU348 4.5 47.7 1.0 OG B:SER246 4.6 24.7 1.0 O5B B:NAD550 4.6 21.1 1.0 C8A B:NAD550 4.7 21.9 1.0 N7A B:NAD550 4.9 20.8 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