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Magnesium in PDB 3n82: T244A Mutant of Human Mitochondrial Aldehyde Dehydrogenase, Nadh Complex

Enzymatic activity of T244A Mutant of Human Mitochondrial Aldehyde Dehydrogenase, Nadh Complex

All present enzymatic activity of T244A Mutant of Human Mitochondrial Aldehyde Dehydrogenase, Nadh Complex:
1.2.1.3;

Protein crystallography data

The structure of T244A Mutant of Human Mitochondrial Aldehyde Dehydrogenase, Nadh Complex, PDB code: 3n82 was solved by L.Gonzalez-Segura, T.D.Hurley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 142.216, 150.724, 177.299, 90.00, 90.00, 90.00
R / Rfree (%) 16.8 / 21.9

Other elements in 3n82:

The structure of T244A Mutant of Human Mitochondrial Aldehyde Dehydrogenase, Nadh Complex also contains other interesting chemical elements:

Sodium (Na) 8 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the T244A Mutant of Human Mitochondrial Aldehyde Dehydrogenase, Nadh Complex (pdb code 3n82). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 8 binding sites of Magnesium where determined in the T244A Mutant of Human Mitochondrial Aldehyde Dehydrogenase, Nadh Complex, PDB code: 3n82:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Magnesium binding site 1 out of 8 in 3n82

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Magnesium binding site 1 out of 8 in the T244A Mutant of Human Mitochondrial Aldehyde Dehydrogenase, Nadh Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of T244A Mutant of Human Mitochondrial Aldehyde Dehydrogenase, Nadh Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg601

b:51.7
occ:1.00
 O1N A:NAD501 2.2 36.8 1.0
O2A A:NAD501 2.4 36.8 1.0
PN A:NAD501 3.6 38.7 1.0
PA A:NAD501 3.7 36.0 1.0
O A:HOH2394 4.0 41.5 1.0
O3 A:NAD501 4.0 37.3 1.0
O A:HOH2034 4.1 32.4 1.0
C5D A:NAD501 4.4 40.4 1.0
O5D A:NAD501 4.5 39.1 1.0
CG1 A:ILE249 4.6 33.1 1.0
O1A A:NAD501 4.6 36.3 1.0
O2N A:NAD501 4.6 38.5 1.0
O5B A:NAD501 4.8 35.0 1.0
OG A:SER246 4.8 30.7 1.0
C8A A:NAD501 4.9 34.4 1.0
CD1 A:ILE249 5.0 32.7 1.0

Magnesium binding site 2 out of 8 in 3n82

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Magnesium binding site 2 out of 8 in the T244A Mutant of Human Mitochondrial Aldehyde Dehydrogenase, Nadh Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of T244A Mutant of Human Mitochondrial Aldehyde Dehydrogenase, Nadh Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg602

b:42.9
occ:1.00
 O1N B:NAD502 2.2 41.0 1.0
O2A B:NAD502 2.4 40.4 1.0
PN B:NAD502 3.5 41.6 1.0
PA B:NAD502 3.6 39.9 1.0
O3 B:NAD502 3.9 40.9 1.0
C5D B:NAD502 4.1 41.7 1.0
O1A B:NAD502 4.4 39.7 1.0
O5D B:NAD502 4.4 41.0 1.0
CG1 B:ILE249 4.5 30.9 1.0
O B:HOH849 4.5 29.5 1.0
OE1 B:GLU248 4.6 39.6 1.0
OG B:SER246 4.6 28.3 1.0
O2N B:NAD502 4.7 41.2 1.0
O5B B:NAD502 4.8 39.8 1.0
CD1 B:ILE249 4.8 30.2 1.0

Magnesium binding site 3 out of 8 in 3n82

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Magnesium binding site 3 out of 8 in the T244A Mutant of Human Mitochondrial Aldehyde Dehydrogenase, Nadh Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of T244A Mutant of Human Mitochondrial Aldehyde Dehydrogenase, Nadh Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg603

b:47.7
occ:1.00
 O2A C:NAD503 2.3 33.5 1.0
O C:HOH1286 2.3 34.2 1.0
O C:HOH1222 2.4 42.2 1.0
O1N C:NAD503 2.5 34.3 1.0
PA C:NAD503 3.6 33.1 1.0
PN C:NAD503 3.8 34.0 1.0
O3 C:NAD503 4.0 33.6 1.0
O C:HOH2005 4.0 34.3 1.0
O C:HOH1101 4.1 31.0 1.0
CG1 C:ILE249 4.3 32.1 1.0
O1A C:NAD503 4.4 33.7 1.0
C5D C:NAD503 4.4 36.5 1.0
OE1 C:GLU248 4.5 39.6 1.0
OG C:SER246 4.5 29.3 1.0
O5D C:NAD503 4.6 35.1 1.0
CD1 C:ILE249 4.7 32.2 1.0
O5B C:NAD503 4.7 33.0 1.0
C8A C:NAD503 4.8 30.1 1.0
O2N C:NAD503 4.9 33.3 1.0

Magnesium binding site 4 out of 8 in 3n82

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Magnesium binding site 4 out of 8 in the T244A Mutant of Human Mitochondrial Aldehyde Dehydrogenase, Nadh Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of T244A Mutant of Human Mitochondrial Aldehyde Dehydrogenase, Nadh Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg604

b:50.6
occ:1.00
 O2A D:NAD504 2.2 35.6 1.0
O1N D:NAD504 2.3 37.7 1.0
O D:HOH2089 3.6 40.2 1.0
PA D:NAD504 3.6 36.0 1.0
PN D:NAD504 3.6 38.8 1.0
O D:HOH540 3.8 21.9 1.0
O D:HOH1751 3.9 40.5 1.0
O3 D:NAD504 4.0 37.8 1.0
CG1 D:ILE249 4.3 31.3 1.0
O1A D:NAD504 4.4 35.5 1.0
C5D D:NAD504 4.4 41.3 1.0
O5D D:NAD504 4.6 39.7 1.0
CD1 D:ILE249 4.6 32.0 1.0
C8A D:NAD504 4.7 31.5 1.0
O5B D:NAD504 4.7 35.3 1.0
OG D:SER246 4.7 28.4 1.0
O2N D:NAD504 4.7 38.5 1.0
OE1 D:GLU248 4.9 39.9 1.0
N7A D:NAD504 4.9 31.1 1.0

Magnesium binding site 5 out of 8 in 3n82

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Magnesium binding site 5 out of 8 in the T244A Mutant of Human Mitochondrial Aldehyde Dehydrogenase, Nadh Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of T244A Mutant of Human Mitochondrial Aldehyde Dehydrogenase, Nadh Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Mg605

b:53.2
occ:1.00
 O1N E:NAD505 2.0 38.6 1.0
O2A E:NAD505 2.4 34.5 1.0
PN E:NAD505 3.4 39.0 1.0
PA E:NAD505 3.6 34.7 1.0
O3 E:NAD505 3.8 37.1 1.0
O E:HOH1593 4.0 39.5 1.0
O E:HOH1014 4.1 36.7 1.0
C5D E:NAD505 4.1 41.1 1.0
O5D E:NAD505 4.2 40.2 1.0
O2N E:NAD505 4.5 38.6 1.0
O1A E:NAD505 4.5 34.0 1.0
OG E:SER246 4.7 27.0 1.0
O5B E:NAD505 4.7 34.5 1.0
CG1 E:ILE249 4.8 29.6 1.0
OE1 E:GLU248 4.8 38.5 1.0

Magnesium binding site 6 out of 8 in 3n82

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Magnesium binding site 6 out of 8 in the T244A Mutant of Human Mitochondrial Aldehyde Dehydrogenase, Nadh Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of T244A Mutant of Human Mitochondrial Aldehyde Dehydrogenase, Nadh Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Mg606

b:45.8
occ:1.00
 O1N F:NAD506 2.2 35.9 1.0
O2A F:NAD506 2.3 33.0 1.0
O F:HOH2345 2.6 40.9 1.0
PN F:NAD506 3.6 35.5 1.0
PA F:NAD506 3.6 32.8 1.0
O3 F:NAD506 4.0 34.0 1.0
C5D F:NAD506 4.4 38.6 1.0
CG1 F:ILE249 4.5 31.3 1.0
O5D F:NAD506 4.5 36.6 1.0
O1A F:NAD506 4.5 31.6 1.0
OE1 F:GLU248 4.5 37.3 1.0
O2N F:NAD506 4.6 35.1 1.0
O5B F:NAD506 4.7 32.4 1.0
CD1 F:ILE249 4.7 31.1 1.0
C8A F:NAD506 4.8 29.9 1.0
OG F:SER246 4.8 28.1 1.0

Magnesium binding site 7 out of 8 in 3n82

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Magnesium binding site 7 out of 8 in the T244A Mutant of Human Mitochondrial Aldehyde Dehydrogenase, Nadh Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 7 of T244A Mutant of Human Mitochondrial Aldehyde Dehydrogenase, Nadh Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Mg607

b:52.9
occ:1.00
 O2A G:NAD507 2.1 45.0 1.0
O1N G:NAD507 2.1 45.6 1.0
PN G:NAD507 3.4 46.2 1.0
PA G:NAD507 3.5 43.9 1.0
O G:HOH2501 3.8 44.3 1.0
O3 G:NAD507 3.8 45.0 1.0
O1A G:NAD507 4.4 44.5 1.0
CG1 G:ILE249 4.4 32.8 1.0
O2N G:NAD507 4.4 45.1 1.0
C5D G:NAD507 4.4 46.0 1.0
O5D G:NAD507 4.5 45.3 1.0
O5B G:NAD507 4.5 43.3 1.0
CD1 G:ILE249 4.6 31.8 1.0
OG G:SER246 4.8 33.6 1.0
C8A G:NAD507 4.8 41.9 1.0

Magnesium binding site 8 out of 8 in 3n82

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Magnesium binding site 8 out of 8 in the T244A Mutant of Human Mitochondrial Aldehyde Dehydrogenase, Nadh Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 8 of T244A Mutant of Human Mitochondrial Aldehyde Dehydrogenase, Nadh Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Mg608

b:46.8
occ:1.00
 O2A H:NAD508 2.2 40.6 1.0
O1N H:NAD508 2.3 42.9 1.0
PA H:NAD508 3.6 39.5 1.0
PN H:NAD508 3.7 43.3 1.0
O3 H:NAD508 4.0 42.3 1.0
CG1 H:ILE249 4.3 36.6 1.0
C5D H:NAD508 4.5 44.6 1.0
O1A H:NAD508 4.5 38.5 1.0
CD1 H:ILE249 4.6 37.1 1.0
O5B H:NAD508 4.6 38.5 1.0
O5D H:NAD508 4.6 43.8 1.0
C8A H:NAD508 4.6 36.7 1.0
OG H:SER246 4.7 33.7 1.0
O2N H:NAD508 4.7 43.0 1.0
N7A H:NAD508 4.8 36.3 1.0

Reference:

K.-K.Ho, L.Gonzalez-Segura, S.Perez-Miller, H.Weiner, T.D.Hurley. Conformational Selection During Catalysis: the Role of Threonine 244 in ALDH2 To Be Published.
Page generated: Thu Aug 15 07:54:01 2024

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