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Magnesium in PDB 5wdg: Acetolactate Synthase From Klebsiella Pneumoniae in Complex with A Reaction Intermediate

Enzymatic activity of Acetolactate Synthase From Klebsiella Pneumoniae in Complex with A Reaction Intermediate

All present enzymatic activity of Acetolactate Synthase From Klebsiella Pneumoniae in Complex with A Reaction Intermediate:
2.2.1.6;

Protein crystallography data

The structure of Acetolactate Synthase From Klebsiella Pneumoniae in Complex with A Reaction Intermediate, PDB code: 5wdg was solved by A.J.Latta, F.H.Andrews, M.J.Mcleish, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 55.12 / 2.12
Space group I 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 85.470, 134.410, 110.745, 90.00, 95.45, 90.00
R / Rfree (%) 20.4 / 24.7

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Acetolactate Synthase From Klebsiella Pneumoniae in Complex with A Reaction Intermediate (pdb code 5wdg). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 6 binding sites of Magnesium where determined in the Acetolactate Synthase From Klebsiella Pneumoniae in Complex with A Reaction Intermediate, PDB code: 5wdg:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6;

Magnesium binding site 1 out of 6 in 5wdg

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Magnesium binding site 1 out of 6 in the Acetolactate Synthase From Klebsiella Pneumoniae in Complex with A Reaction Intermediate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Acetolactate Synthase From Klebsiella Pneumoniae in Complex with A Reaction Intermediate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg601

b:44.3
occ:1.00
O A:HOH729 1.9 41.7 1.0
O07 A:A4Y605 2.0 43.1 1.0
OD1 A:ASP447 2.0 48.0 1.0
OD1 A:ASP474 2.1 62.1 1.0
O08 A:A4Y605 2.2 40.5 1.0
O A:GLY476 2.3 52.6 1.0
CG A:ASP447 2.9 48.1 1.0
H A:GLY476 3.1 70.4 1.0
H A:ASP447 3.2 57.1 1.0
P04 A:A4Y605 3.2 54.8 1.0
OD2 A:ASP447 3.2 48.9 1.0
CG A:ASP474 3.2 61.9 1.0
H A:GLY448 3.3 58.3 1.0
P02 A:A4Y605 3.4 43.8 1.0
C A:GLY476 3.5 53.8 1.0
H A:ASP474 3.5 69.9 1.0
HZ A:PHE496 3.6 71.1 1.0
O05 A:A4Y605 3.6 78.9 1.0
O03 A:A4Y605 3.6 42.9 1.0
H A:ASN478 3.7 59.5 1.0
OD2 A:ASP474 3.9 62.7 1.0
N A:ASP447 3.9 47.6 1.0
N A:GLY476 3.9 58.7 1.0
HA A:TYR477 4.0 60.0 1.0
HA3 A:GLY446 4.0 55.6 1.0
N A:GLY448 4.1 48.6 1.0
O09 A:A4Y605 4.1 39.0 1.0
H A:ASN475 4.1 73.9 1.0
CB A:ASP447 4.2 47.6 1.0
O A:TRP472 4.3 57.5 1.0
N A:ASP474 4.3 58.2 1.0
CA A:GLY476 4.3 56.5 1.0
HE2 A:TYR543 4.3 75.0 1.0
CB A:ASP474 4.4 60.5 1.0
CZ A:PHE496 4.4 59.2 1.0
O06 A:A4Y605 4.4 20.6 1.0
N A:ASN475 4.5 61.6 1.0
N A:TYR477 4.5 52.8 1.0
N A:ASN478 4.5 49.6 1.0
HB3 A:ASP474 4.5 72.6 1.0
HB2 A:ASN478 4.5 60.2 1.0
CA A:ASP447 4.5 47.4 1.0
O01 A:A4Y605 4.5 33.9 1.0
CA A:TYR477 4.6 50.0 1.0
CA A:GLY446 4.7 46.4 1.0
CA A:ASP474 4.7 59.7 1.0
HA2 A:GLY446 4.7 55.6 1.0
C A:GLY446 4.7 46.7 1.0
HA A:VAL473 4.7 69.0 1.0
HA3 A:GLY448 4.7 57.0 1.0
HB3 A:ASP447 4.8 57.2 1.0
C A:ASP474 4.8 60.4 1.0
C A:ASP447 4.8 48.5 1.0
HD2 A:TYR477 4.8 54.5 1.0
HB2 A:ASP447 4.8 57.2 1.0
HA3 A:GLY476 4.8 67.8 1.0
HE2 A:PHE496 4.8 70.7 1.0
HB3 A:ASN478 4.8 60.2 1.0
HH A:TYR543 5.0 74.0 1.0
C A:ASN475 5.0 60.7 1.0

Magnesium binding site 2 out of 6 in 5wdg

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Magnesium binding site 2 out of 6 in the Acetolactate Synthase From Klebsiella Pneumoniae in Complex with A Reaction Intermediate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Acetolactate Synthase From Klebsiella Pneumoniae in Complex with A Reaction Intermediate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg602

b:50.0
occ:1.00
O A:HOH868 2.3 45.5 1.0
O A:ARG69 2.4 38.8 1.0
OE1 A:GLN220 2.6 34.8 1.0
O A:HOH842 2.7 49.4 1.0
O A:HOH810 3.0 31.1 1.0
O A:HOH848 3.2 48.5 1.0
HD3 A:PRO221 3.2 42.9 1.0
HA A:GLN220 3.4 41.0 1.0
HD2 A:PRO221 3.6 42.9 1.0
C A:ARG69 3.6 39.4 1.0
CD A:GLN220 3.6 34.1 1.0
HA A:ARG69 3.7 46.6 1.0
HE22 A:GLN220 3.8 41.3 1.0
CD A:PRO221 3.8 35.8 1.0
HG2 A:ARG69 3.8 44.6 1.0
HG3 A:ARG69 3.9 44.6 1.0
O A:HOH793 4.0 24.3 1.0
NE2 A:GLN220 4.1 34.4 1.0
CA A:ARG69 4.2 38.8 1.0
CG A:ARG69 4.3 37.2 1.0
O A:HOH845 4.3 37.6 1.0
CA A:GLN220 4.4 34.1 1.0
HA A:ILE70 4.5 47.4 1.0
HA2 A:GLY72 4.6 45.5 1.0
HB3 A:GLN220 4.6 40.7 1.0
HG3 A:PRO221 4.6 43.8 1.0
O A:HOH775 4.6 40.5 1.0
N A:ILE70 4.7 39.9 1.0
O A:SER219 4.7 35.0 1.0
H A:GLY72 4.7 45.1 1.0
O A:ILE70 4.8 38.0 1.0
CG A:GLN220 4.8 34.4 1.0
CB A:GLN220 4.8 33.9 1.0
CG A:PRO221 4.8 36.5 1.0
O A:GLY68 4.8 36.1 1.0
CB A:ARG69 4.9 37.6 1.0
N A:PRO221 4.9 35.7 1.0
HE21 A:GLN220 4.9 41.3 1.0
CA A:ILE70 4.9 39.5 1.0
C A:ILE70 4.9 39.0 1.0

Magnesium binding site 3 out of 6 in 5wdg

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Magnesium binding site 3 out of 6 in the Acetolactate Synthase From Klebsiella Pneumoniae in Complex with A Reaction Intermediate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Acetolactate Synthase From Klebsiella Pneumoniae in Complex with A Reaction Intermediate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg603

b:43.1
occ:1.00
O A:HOH890 2.2 53.0 1.0
O A:HOH804 2.3 53.8 1.0
O A:HOH833 2.4 29.2 1.0
O A:THR132 2.5 27.8 1.0
O A:SER129 2.6 28.3 1.0
O A:HOH882 2.7 36.0 1.0
C A:SER129 3.7 28.3 1.0
C A:THR132 3.7 27.6 1.0
HA A:SER129 3.7 33.2 1.0
H A:THR132 3.8 31.9 1.0
O A:HOH902 4.0 43.5 1.0
HA A:LYS133 4.1 33.3 1.0
HB3 A:SER129 4.1 35.0 1.0
CA A:SER129 4.2 27.7 1.0
HG1 A:THR132 4.3 32.7 1.0
C A:LYS133 4.4 28.1 1.0
OG1 A:THR132 4.4 27.2 1.0
O A:LYS133 4.4 28.9 1.0
HA A:PRO130 4.5 33.7 1.0
N A:THR132 4.5 26.6 1.0
CA A:LYS133 4.5 27.8 1.0
N A:LYS133 4.6 28.3 1.0
CB A:SER129 4.7 29.2 1.0
CA A:THR132 4.7 26.9 1.0
N A:PRO130 4.7 27.8 1.0
N A:TYR134 4.7 27.2 1.0
H A:TYR134 4.9 32.6 1.0
CA A:PRO130 4.9 28.1 1.0

Magnesium binding site 4 out of 6 in 5wdg

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Magnesium binding site 4 out of 6 in the Acetolactate Synthase From Klebsiella Pneumoniae in Complex with A Reaction Intermediate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Acetolactate Synthase From Klebsiella Pneumoniae in Complex with A Reaction Intermediate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg601

b:27.6
occ:1.00
OD1 B:ASP474 2.0 39.4 1.0
O B:HOH765 2.0 32.8 1.0
O06 B:A4Y605 2.1 28.0 1.0
O B:GLY476 2.1 28.0 1.0
OD1 B:ASP447 2.2 34.1 1.0
O08 B:A4Y605 2.3 19.2 1.0
H B:GLY476 3.1 39.8 1.0
CG B:ASP474 3.1 39.7 1.0
CG B:ASP447 3.2 32.3 1.0
P04 B:A4Y605 3.2 28.8 1.0
H B:ASP447 3.3 36.6 1.0
C B:GLY476 3.3 28.6 1.0
H B:GLY448 3.4 36.6 1.0
H B:ASN478 3.5 32.5 1.0
P02 B:A4Y605 3.5 27.8 1.0
OD2 B:ASP447 3.5 32.7 1.0
O03 B:A4Y605 3.6 26.9 1.0
OD2 B:ASP474 3.6 40.2 1.0
H B:ASP474 3.7 46.9 1.0
HZ B:PHE496 3.7 37.1 1.0
O07 B:A4Y605 3.7 36.2 1.0
HA B:TYR477 3.8 32.7 1.0
N B:GLY476 3.9 33.1 1.0
N B:ASP447 4.0 30.5 1.0
HA3 B:GLY446 4.1 38.1 1.0
N B:GLY448 4.2 30.5 1.0
HE1 B:TYR543 4.2 44.3 1.0
CA B:GLY476 4.2 30.3 1.0
N B:ASN478 4.3 27.1 1.0
H B:ASN475 4.3 47.4 1.0
N B:TYR477 4.3 27.6 1.0
CB B:ASP474 4.3 39.6 1.0
N B:ASP474 4.4 39.1 1.0
HB2 B:ASN478 4.4 32.4 1.0
O B:TRP472 4.4 36.5 1.0
O09 B:A4Y605 4.4 28.3 1.0
HB3 B:ASP474 4.5 47.5 1.0
CB B:ASP447 4.5 31.1 1.0
CA B:TYR477 4.5 27.2 1.0
O05 B:A4Y605 4.5 15.7 1.0
CZ B:PHE496 4.5 30.9 1.0
O01 B:A4Y605 4.5 30.8 1.0
N B:ASN475 4.6 39.5 1.0
CA B:ASP447 4.6 31.0 1.0
HB3 B:ASN478 4.7 32.4 1.0
HA3 B:GLY476 4.7 36.3 1.0
CA B:ASP474 4.7 39.6 1.0
CA B:GLY446 4.7 31.7 1.0
HA3 B:GLY448 4.7 34.1 1.0
HA2 B:GLY446 4.8 38.1 1.0
C B:GLY446 4.8 31.2 1.0
HD2 B:TYR477 4.8 31.0 1.0
C B:ASP474 4.8 40.2 1.0
CB B:ASN478 4.9 27.0 1.0
C B:ASP447 4.9 31.6 1.0
HH B:TYR543 4.9 44.8 1.0
HE2 B:PHE496 4.9 37.0 1.0
C B:TYR477 4.9 26.9 1.0
HA B:VAL473 4.9 45.9 1.0
HA2 B:GLY476 4.9 36.3 1.0
HB3 B:ASP447 5.0 37.3 1.0

Magnesium binding site 5 out of 6 in 5wdg

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Magnesium binding site 5 out of 6 in the Acetolactate Synthase From Klebsiella Pneumoniae in Complex with A Reaction Intermediate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Acetolactate Synthase From Klebsiella Pneumoniae in Complex with A Reaction Intermediate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg602

b:46.1
occ:1.00
O B:SER129 2.3 26.1 1.0
O B:THR132 2.4 24.5 1.0
O B:HOH834 2.5 25.3 1.0
O B:HOH899 2.9 43.0 1.0
O B:HOH950 3.0 37.2 1.0
C B:SER129 3.4 25.4 1.0
H B:THR132 3.6 29.6 1.0
C B:THR132 3.6 24.7 1.0
HA B:SER129 3.6 30.6 1.0
CA B:SER129 4.0 25.5 1.0
HG1 B:THR132 4.0 28.1 1.0
HA B:LYS133 4.0 29.5 1.0
HB3 B:SER129 4.0 34.1 1.0
OG1 B:THR132 4.2 23.4 1.0
HA B:PRO130 4.3 29.8 1.0
N B:THR132 4.3 24.6 1.0
C B:LYS133 4.3 24.0 1.0
O B:LYS133 4.4 23.2 1.0
CA B:LYS133 4.5 24.6 1.0
CA B:THR132 4.5 25.0 1.0
N B:LYS133 4.5 24.2 1.0
N B:PRO130 4.5 23.4 1.0
CB B:SER129 4.6 28.4 1.0
N B:TYR134 4.7 23.4 1.0
CA B:PRO130 4.7 24.8 1.0
H B:TYR134 4.8 28.1 1.0
O B:HOH821 4.8 48.3 1.0
C B:PRO130 4.8 25.7 1.0
H B:VAL131 4.9 31.1 1.0
N B:VAL131 5.0 25.9 1.0
CB B:THR132 5.0 25.4 1.0

Magnesium binding site 6 out of 6 in 5wdg

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Magnesium binding site 6 out of 6 in the Acetolactate Synthase From Klebsiella Pneumoniae in Complex with A Reaction Intermediate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of Acetolactate Synthase From Klebsiella Pneumoniae in Complex with A Reaction Intermediate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg603

b:54.8
occ:1.00
O B:LEU44 2.4 28.2 1.0
O B:ILE49 2.4 31.8 1.0
O B:HOH923 2.6 36.3 1.0
O B:SER47 2.7 36.6 1.0
O B:HOH896 3.1 33.8 1.0
HA B:LEU45 3.3 43.1 1.0
H B:SER47 3.5 41.3 1.0
C B:LEU44 3.5 31.5 1.0
C B:ILE49 3.6 31.5 1.0
C B:SER47 3.7 36.0 1.0
HA B:ARG50 3.8 37.6 1.0
O B:LEU45 3.8 37.3 1.0
HG13 B:ILE51 3.9 33.7 1.0
CA B:LEU45 3.9 35.9 1.0
HB3 B:SER47 3.9 44.6 1.0
HB3 B:LEU44 4.0 37.0 1.0
C B:LEU45 4.0 36.3 1.0
N B:LEU45 4.2 34.2 1.0
N B:SER47 4.2 34.4 1.0
N B:ILE49 4.2 33.5 1.0
H B:ILE49 4.3 40.2 1.0
H B:ILE51 4.3 35.0 1.0
CA B:SER47 4.4 35.7 1.0
C B:SER48 4.4 35.1 1.0
HD11 B:ILE51 4.5 35.0 1.0
N B:ARG50 4.5 31.1 1.0
CA B:ARG50 4.5 31.3 1.0
CA B:ILE49 4.5 31.9 1.0
HD23 B:LEU45 4.6 41.4 1.0
CA B:LEU44 4.6 30.1 1.0
CB B:SER47 4.6 37.2 1.0
HA B:SER48 4.7 43.0 1.0
HB B:ILE49 4.7 37.1 1.0
N B:SER48 4.7 35.5 1.0
HA B:LEU44 4.7 36.2 1.0
CG1 B:ILE51 4.8 28.1 1.0
CB B:LEU44 4.8 30.8 1.0
O B:SER48 4.8 35.4 1.0
N B:ILE51 4.9 29.1 1.0
CA B:SER48 4.9 35.9 1.0
HD12 B:ILE51 4.9 35.0 1.0
CD1 B:ILE51 4.9 29.2 1.0
N B:ASP46 5.0 35.9 1.0
H B:LEU45 5.0 41.1 1.0

Reference:

A.J.Latta, F.H.Andrews, M.J.Mcleish. Acetolactate Synthase From Klebsiella Pneumoniae in Complex with Mechanism-Based Inhibitor To Be Published.
Page generated: Mon Sep 30 06:31:43 2024

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