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

Enzymatic activity of 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;

Protein crystallography data

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

Magnesium Binding Sites:

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 5ac0

Go back to Magnesium Binding Sites List in 5ac0
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 5ac0

Go back to Magnesium Binding Sites List in 5ac0
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

Reference:

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
Page generated: Mon Dec 14 20:00:05 2020

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