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Magnesium in PDB 7fry: Structure of Liver Pyruvate Kinase in Complex with Allosteric Modulator 6

Enzymatic activity of Structure of Liver Pyruvate Kinase in Complex with Allosteric Modulator 6

All present enzymatic activity of Structure of Liver Pyruvate Kinase in Complex with Allosteric Modulator 6:
2.7.1.40;

Protein crystallography data

The structure of Structure of Liver Pyruvate Kinase in Complex with Allosteric Modulator 6, PDB code: 7fry was solved by A.Lulla, O.Nilsson, P.Brear, A.Nain-Perez, M.Grotli, M.Hyvonen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 104.69 / 1.96
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 209.386, 113.888, 189.794, 90, 90.54, 90
R / Rfree (%) 20.1 / 22.3

Other elements in 7fry:

The structure of Structure of Liver Pyruvate Kinase in Complex with Allosteric Modulator 6 also contains other interesting chemical elements:

Potassium (K) 8 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Structure of Liver Pyruvate Kinase in Complex with Allosteric Modulator 6 (pdb code 7fry). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 8 binding sites of Magnesium where determined in the Structure of Liver Pyruvate Kinase in Complex with Allosteric Modulator 6, PDB code: 7fry:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Magnesium binding site 1 out of 8 in 7fry

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Magnesium binding site 1 out of 8 in the Structure of Liver Pyruvate Kinase in Complex with Allosteric Modulator 6


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure of Liver Pyruvate Kinase in Complex with Allosteric Modulator 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg603

b:49.0
occ:1.00
OD2 A:ASP308 2.0 69.9 1.0
OE2 A:GLU284 2.1 78.1 1.0
O1 A:OXL602 2.1 84.7 1.0
O2 A:OXL602 2.2 85.4 1.0
C1 A:OXL602 2.8 84.9 1.0
C2 A:OXL602 2.9 85.3 1.0
CD A:GLU284 3.1 76.1 1.0
CG A:ASP308 3.2 68.4 1.0
OE1 A:GLU284 3.5 78.1 1.0
CB A:ASP308 3.8 63.4 1.0
O3 A:OXL602 4.1 84.5 1.0
O4 A:OXL602 4.1 85.2 1.0
NZ A:LYS282 4.2 66.0 1.0
OD1 A:ASP308 4.2 69.8 1.0
CG A:GLU284 4.5 69.1 1.0
CE A:LYS282 4.5 64.8 1.0
N A:ASP308 4.5 59.2 1.0
CE1 A:PHE256 4.6 73.8 1.0
CB A:ALA305 4.7 52.2 1.0
CA A:ASP308 4.8 60.9 1.0
CB A:GLU284 4.9 64.1 1.0
CD1 A:PHE256 5.0 72.9 1.0

Magnesium binding site 2 out of 8 in 7fry

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Magnesium binding site 2 out of 8 in the Structure of Liver Pyruvate Kinase in Complex with Allosteric Modulator 6


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Structure of Liver Pyruvate Kinase in Complex with Allosteric Modulator 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg603

b:35.1
occ:1.00
O4 B:OXL602 1.9 65.7 1.0
OE2 B:GLU284 2.0 61.4 1.0
OD2 B:ASP308 2.0 55.6 1.0
O B:HOH726 2.1 48.2 1.0
O3 B:OXL602 2.3 63.4 1.0
C2 B:OXL602 2.8 65.5 1.0
C1 B:OXL602 2.9 64.1 1.0
CD B:GLU284 3.0 59.9 1.0
CG B:ASP308 3.2 55.4 1.0
OE1 B:GLU284 3.4 63.5 1.0
CB B:ASP308 3.7 49.0 1.0
O2 B:OXL602 4.0 66.3 1.0
O1 B:OXL602 4.1 63.5 1.0
NZ B:LYS282 4.1 48.8 1.0
OD1 B:ASP308 4.2 58.5 1.0
CG B:GLU284 4.4 52.2 1.0
CE B:LYS282 4.4 48.4 1.0
N B:ASP308 4.5 44.9 1.0
CE1 B:PHE256 4.6 62.3 1.0
CB B:ALA305 4.6 42.4 1.0
CA B:ASP308 4.7 46.2 1.0
CB B:GLU284 4.9 48.5 1.0
CD1 B:PHE256 5.0 61.5 1.0

Magnesium binding site 3 out of 8 in 7fry

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Magnesium binding site 3 out of 8 in the Structure of Liver Pyruvate Kinase in Complex with Allosteric Modulator 6


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Structure of Liver Pyruvate Kinase in Complex with Allosteric Modulator 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg604

b:30.2
occ:1.00
OE2 C:GLU284 1.9 44.5 1.0
OD2 C:ASP308 2.0 57.3 1.0
O3 C:OXL603 2.1 57.4 1.0
O4 C:OXL603 2.2 57.9 1.0
O C:HOH745 2.3 47.0 1.0
O C:HOH735 2.3 47.7 1.0
C1 C:OXL603 2.9 57.7 1.0
C2 C:OXL603 3.0 57.8 1.0
CD C:GLU284 3.0 45.5 1.0
CG C:ASP308 3.2 56.0 1.0
OE1 C:GLU284 3.4 45.6 1.0
CB C:ASP308 3.7 50.6 1.0
O1 C:OXL603 4.1 57.4 1.0
NZ C:LYS282 4.2 41.5 1.0
O2 C:OXL603 4.2 57.7 1.0
OD1 C:ASP308 4.2 57.8 1.0
CG C:GLU284 4.3 43.5 1.0
CE C:LYS282 4.5 38.3 1.0
N C:ASP308 4.5 47.5 1.0
CE1 C:PHE256 4.5 48.4 1.0
CB C:ALA305 4.7 42.0 1.0
CA C:ASP308 4.7 48.6 1.0
CB C:GLU284 4.8 42.5 1.0
CD1 C:PHE256 4.9 47.3 1.0

Magnesium binding site 4 out of 8 in 7fry

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Magnesium binding site 4 out of 8 in the Structure of Liver Pyruvate Kinase in Complex with Allosteric Modulator 6


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Structure of Liver Pyruvate Kinase in Complex with Allosteric Modulator 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg603

b:22.8
occ:1.00
O D:HOH736 2.0 41.1 1.0
OD2 D:ASP308 2.0 45.7 1.0
O2 D:OXL602 2.0 50.3 1.0
OE2 D:GLU284 2.1 38.4 1.0
O D:HOH764 2.1 52.0 1.0
O1 D:OXL602 2.2 51.1 1.0
C2 D:OXL602 2.8 50.0 1.0
C1 D:OXL602 2.9 50.8 1.0
CD D:GLU284 3.1 37.9 1.0
CG D:ASP308 3.1 45.6 1.0
OE1 D:GLU284 3.5 35.6 1.0
CB D:ASP308 3.7 39.8 1.0
O D:HOH811 3.9 57.5 1.0
O4 D:OXL602 4.0 49.1 1.0
OD1 D:ASP308 4.2 47.5 1.0
NZ D:LYS282 4.2 35.6 1.0
O3 D:OXL602 4.3 50.7 1.0
O D:HOH802 4.3 40.5 1.0
N D:ASP308 4.4 36.5 1.0
CG D:GLU284 4.4 36.3 1.0
CE D:LYS282 4.5 34.3 1.0
CB D:ALA305 4.6 30.5 1.0
CE1 D:PHE256 4.7 47.0 1.0
CA D:ASP308 4.7 37.8 1.0
CB D:GLU284 4.9 34.3 1.0

Magnesium binding site 5 out of 8 in 7fry

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Magnesium binding site 5 out of 8 in the Structure of Liver Pyruvate Kinase in Complex with Allosteric Modulator 6


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Structure of Liver Pyruvate Kinase in Complex with Allosteric Modulator 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Mg603

b:42.8
occ:1.00
OD2 E:ASP308 1.9 63.5 1.0
O3 E:OXL602 1.9 82.0 1.0
OE2 E:GLU284 2.1 72.0 1.0
O4 E:OXL602 2.1 81.7 1.0
C1 E:OXL602 2.7 81.9 1.0
C2 E:OXL602 2.8 81.8 1.0
CG E:ASP308 3.1 61.6 1.0
CD E:GLU284 3.1 70.5 1.0
OE1 E:GLU284 3.6 71.8 1.0
CB E:ASP308 3.6 57.3 1.0
O2 E:OXL602 4.0 82.0 1.0
O1 E:OXL602 4.0 81.8 1.0
OD1 E:ASP308 4.1 61.9 1.0
N E:ASP308 4.3 54.7 1.0
NZ E:LYS282 4.3 59.4 1.0
O E:HOH825 4.3 71.8 1.0
CG E:GLU284 4.4 63.3 1.0
CA E:ASP308 4.6 55.5 1.0
CE E:LYS282 4.6 59.0 1.0
CE1 E:PHE256 4.6 69.8 1.0
CB E:ALA305 4.7 51.0 1.0
CB E:GLU284 4.9 58.4 1.0

Magnesium binding site 6 out of 8 in 7fry

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Magnesium binding site 6 out of 8 in the Structure of Liver Pyruvate Kinase in Complex with Allosteric Modulator 6


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of Structure of Liver Pyruvate Kinase in Complex with Allosteric Modulator 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Mg603

b:35.0
occ:1.00
OE2 F:GLU284 2.0 53.5 1.0
OD2 F:ASP308 2.0 55.6 1.0
O F:HOH707 2.1 49.1 1.0
O1 F:OXL602 2.1 75.0 1.0
O2 F:OXL602 2.4 76.3 1.0
C1 F:OXL602 3.0 75.2 1.0
CD F:GLU284 3.0 54.2 1.0
C2 F:OXL602 3.1 75.8 1.0
CG F:ASP308 3.1 54.0 1.0
OE1 F:GLU284 3.4 55.6 1.0
CB F:ASP308 3.7 46.6 1.0
O F:HOH828 4.0 59.7 1.0
O3 F:OXL602 4.1 74.8 1.0
NZ F:LYS282 4.1 49.6 1.0
OD1 F:ASP308 4.2 57.6 1.0
O4 F:OXL602 4.3 75.9 1.0
CG F:GLU284 4.3 48.6 1.0
CE F:LYS282 4.4 47.0 1.0
N F:ASP308 4.5 42.1 1.0
CE1 F:PHE256 4.6 54.6 1.0
CB F:ALA305 4.6 37.4 1.0
CA F:ASP308 4.7 43.7 1.0
CB F:GLU284 4.8 45.0 1.0
CD1 F:PHE256 5.0 53.6 1.0

Magnesium binding site 7 out of 8 in 7fry

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Magnesium binding site 7 out of 8 in the Structure of Liver Pyruvate Kinase in Complex with Allosteric Modulator 6


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 7 of Structure of Liver Pyruvate Kinase in Complex with Allosteric Modulator 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Mg603

b:23.7
occ:1.00
OE2 G:GLU284 2.0 40.7 1.0
OD2 G:ASP308 2.0 53.3 1.0
O2 G:OXL602 2.0 53.0 1.0
O1 G:OXL602 2.1 53.1 1.0
O G:HOH739 2.1 44.2 1.0
O G:HOH721 2.1 42.0 1.0
C2 G:OXL602 2.7 53.2 1.0
C1 G:OXL602 2.8 52.9 1.0
CD G:GLU284 3.0 40.1 1.0
CG G:ASP308 3.1 52.5 1.0
OE1 G:GLU284 3.4 40.4 1.0
CB G:ASP308 3.7 45.3 1.0
O3 G:OXL602 4.0 52.3 1.0
O4 G:OXL602 4.0 53.7 1.0
O G:HOH848 4.0 54.9 1.0
NZ G:LYS282 4.2 33.9 1.0
OD1 G:ASP308 4.2 55.9 1.0
CG G:GLU284 4.4 37.4 1.0
O G:HOH754 4.4 48.3 1.0
N G:ASP308 4.4 41.4 1.0
CE G:LYS282 4.5 32.1 1.0
CE1 G:PHE256 4.6 44.6 1.0
CB G:ALA305 4.6 35.1 1.0
CA G:ASP308 4.7 42.6 1.0
CB G:GLU284 4.8 35.3 1.0
CD1 G:PHE256 5.0 43.2 1.0

Magnesium binding site 8 out of 8 in 7fry

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Magnesium binding site 8 out of 8 in the Structure of Liver Pyruvate Kinase in Complex with Allosteric Modulator 6


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 8 of Structure of Liver Pyruvate Kinase in Complex with Allosteric Modulator 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Mg603

b:21.9
occ:1.00
O4 H:OXL602 1.9 45.3 1.0
O H:HOH712 1.9 43.8 1.0
OD2 H:ASP308 2.0 44.9 1.0
OE2 H:GLU284 2.0 41.3 1.0
O H:HOH738 2.1 31.2 1.0
O3 H:OXL602 2.1 44.1 1.0
C2 H:OXL602 2.7 45.6 1.0
C1 H:OXL602 2.9 45.2 1.0
CD H:GLU284 3.0 40.1 1.0
CG H:ASP308 3.1 44.0 1.0
OE1 H:GLU284 3.5 40.9 1.0
CB H:ASP308 3.7 37.8 1.0
O2 H:OXL602 4.0 46.1 1.0
O1 H:OXL602 4.1 45.6 1.0
NZ H:LYS282 4.2 40.4 1.0
OD1 H:ASP308 4.2 46.8 1.0
O H:HOH889 4.2 50.4 1.0
N H:ASP308 4.3 35.1 1.0
CG H:GLU284 4.3 36.5 1.0
CE H:LYS282 4.4 37.1 1.0
O H:HOH930 4.6 79.4 1.0
CB H:ALA305 4.6 29.7 1.0
CA H:ASP308 4.6 36.2 1.0
CE1 H:PHE256 4.6 43.5 1.0
CB H:GLU284 4.8 35.2 1.0

Reference:

A.Nain-Perez, O.Nilsson, A.Lulla, L.Haversen, P.Brear, S.Liljenberg, M.Hyvonen, J.Boren, M.Grotli. Tuning Liver Pyruvate Kinase Activity Up or Down with A New Class of Allosteric Modulators. Eur.J.Med.Chem. V. 250 15177 2023.
ISSN: ISSN 0223-5234
PubMed: 36753880
DOI: 10.1016/J.EJMECH.2023.115177
Page generated: Wed Oct 2 21:36:57 2024

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