Magnesium in PDB 5ac1: Sheep Aldehyde Dehydrogenase 1A1 with Duocarmycin Analog Inhibitor

All present enzymatic activity of Sheep Aldehyde Dehydrogenase 1A1 with Duocarmycin Analog Inhibitor:
1.2.1.36;

The structure of Sheep Aldehyde Dehydrogenase 1A1 with Duocarmycin Analog Inhibitor, PDB code: 5ac1 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)	49.38 / 2.08
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	188.336, 80.953, 172.331, 90.00, 118.13, 90.00
R / Rfree (%)	22.9 / 26.5

The binding sites of Magnesium atom in the Sheep Aldehyde Dehydrogenase 1A1 with Duocarmycin Analog Inhibitor (pdb code 5ac1). 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 with Duocarmycin Analog Inhibitor, PDB code: 5ac1:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Sheep Aldehyde Dehydrogenase 1A1 with Duocarmycin Analog Inhibitor


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 with Duocarmycin Analog Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg551 b:45.5 occ:1.00 O A:HOH2212 1.9 38.9 1.0 O A:HOH2169 2.0 38.5 1.0 O1N A:TXE550 2.1 40.0 1.0 O A:HOH2134 2.2 50.0 1.0 O A:HOH2211 2.2 50.0 1.0 O2P A:TXE550 2.2 29.8 1.0 PN A:TXE550 3.3 41.1 1.0 PA A:TXE550 3.4 31.6 1.0 O3 A:TXE550 3.6 33.8 1.0 CG2 A:VAL249 4.0 19.4 1.0 C5B A:TXE550 4.1 35.6 1.0 O5B A:TXE550 4.2 39.5 1.0 O1P A:TXE550 4.2 26.1 1.0 OG A:SER246 4.2 31.5 1.0 O A:HOH2111 4.3 28.7 1.0 O2N A:TXE550 4.5 37.7 1.0 OE2 A:GLU348 4.6 46.9 1.0 O5' A:TXE550 4.6 22.3 1.0 C8A A:TXE550 4.7 21.5 1.0 CB A:SER246 4.9 25.8 1.0 N7A A:TXE550 5.0 19.4 1.0

Magnesium binding site 2 out of 4 in the Sheep Aldehyde Dehydrogenase 1A1 with Duocarmycin Analog Inhibitor


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 with Duocarmycin Analog Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg551 b:42.1 occ:1.00 O B:HOH2131 1.7 50.0 1.0 O B:HOH2188 1.8 32.6 1.0 O1N B:TXE550 2.2 35.7 1.0 O2P B:TXE550 2.2 32.9 1.0 PN B:TXE550 3.5 48.7 1.0 PA B:TXE550 3.5 28.9 1.0 O B:HOH2110 3.8 24.7 1.0 O3 B:TXE550 3.9 39.2 1.0 CG2 B:VAL249 4.2 26.9 1.0 O2N B:TXE550 4.5 36.3 1.0 C5B B:TXE550 4.5 38.9 1.0 O5' B:TXE550 4.5 26.5 1.0 C8A B:TXE550 4.5 20.8 1.0 O5B B:TXE550 4.5 39.5 1.0 OE2 B:GLU348 4.5 41.1 1.0 O1P B:TXE550 4.6 29.6 1.0 OG B:SER246 4.7 23.8 1.0 N7A B:TXE550 4.7 18.5 1.0

Magnesium binding site 3 out of 4 in the Sheep Aldehyde Dehydrogenase 1A1 with Duocarmycin Analog Inhibitor


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 with Duocarmycin Analog Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg551 b:35.9 occ:1.00 O C:HOH2171 1.7 42.0 1.0 O A:HOH2173 1.8 36.2 1.0 O1N C:TXE550 2.2 34.3 1.0 O2P C:TXE550 2.3 27.2 1.0 O C:HOH2101 3.1 50.0 1.0 PN C:TXE550 3.4 37.7 1.0 PA C:TXE550 3.6 27.5 1.0 O3 C:TXE550 3.8 31.7 1.0 NZ A:LYS362 4.2 54.2 1.0 O2N C:TXE550 4.3 36.3 1.0 OE2 C:GLU348 4.4 42.2 1.0 CG2 C:VAL249 4.4 24.8 1.0 O5' C:TXE550 4.5 22.6 1.0 C8A C:TXE550 4.5 23.9 1.0 O5B C:TXE550 4.6 35.7 1.0 C5B C:TXE550 4.6 33.1 1.0 O1P C:TXE550 4.7 26.8 1.0 N7A C:TXE550 4.8 21.0 1.0 OG C:SER246 5.0 22.2 1.0

Magnesium binding site 4 out of 4 in the Sheep Aldehyde Dehydrogenase 1A1 with Duocarmycin Analog Inhibitor


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 with Duocarmycin Analog Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg551 b:66.6 occ:1.00 O D:HOH2153 1.6 54.0 1.0 O D:HOH2126 1.8 51.9 1.0 O D:HOH2099 2.1 34.9 1.0 O1N D:TXE550 2.3 36.4 1.0 O2P D:TXE550 2.5 29.6 1.0 O D:HOH2097 2.7 30.5 1.0 PN D:TXE550 3.7 43.2 1.0 O D:HOH2081 3.8 26.3 1.0 PA D:TXE550 3.8 31.6 1.0 O3 D:TXE550 4.2 37.0 1.0 OE2 D:GLU348 4.3 52.4 1.0 CG2 D:VAL249 4.3 24.9 1.0 O2N D:TXE550 4.5 34.8 1.0 C8A D:TXE550 4.6 23.1 1.0 C5B D:TXE550 4.7 41.2 1.0 O1P D:TXE550 4.7 29.0 1.0 O5B D:TXE550 4.7 42.1 1.0 N7A D:TXE550 4.8 22.2 1.0 O5' D:TXE550 4.9 27.8 1.0 OG D:SER246 5.0 28.9 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