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Magnesium in PDB 5sgt: Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione, PDB code: 5sgt was solved by C.Joseph, J.Benz, A.Flohr, M.Brunner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.63 / 2.26
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.321, 135.321, 235.063, 90, 90, 120
R / Rfree (%) 19.4 / 22.6

Other elements in 5sgt:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione (pdb code 5sgt). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione, PDB code: 5sgt:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5sgt

Go back to Magnesium Binding Sites List in 5sgt
Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:28.0
occ:1.00
 O A:HOH997 2.0 21.7 1.0
OD1 A:ASP564 2.0 27.0 1.0
O A:HOH941 2.0 26.4 1.0
O A:HOH926 2.0 25.7 1.0
O A:HOH915 2.1 32.5 1.0
O A:HOH945 2.1 27.2 1.0
CG A:ASP564 3.0 29.1 1.0
OD2 A:ASP564 3.4 27.9 1.0
ZN A:ZN801 3.9 32.6 1.0
O A:HOH983 3.9 38.1 1.0
OE2 A:GLU592 3.9 30.8 1.0
NE2 A:HIS595 3.9 28.9 1.0
CD2 A:HIS595 4.2 28.3 1.0
CD2 A:HIS567 4.2 29.6 1.0
CD2 A:HIS563 4.3 25.7 1.0
O A:HOH986 4.3 36.2 1.0
OG1 A:THR633 4.3 30.2 1.0
CB A:ASP564 4.4 28.1 1.0
O A:HIS563 4.4 26.2 1.0
NE2 A:HIS567 4.4 30.2 1.0
OD2 A:ASP674 4.5 36.3 1.0
O A:THR633 4.5 35.4 1.0
CD2 A:HIS525 4.6 31.3 1.0
NE2 A:HIS563 4.6 24.3 1.0
NE2 A:HIS525 4.7 32.8 1.0
CB A:THR633 4.7 30.4 1.0
CA A:ASP564 4.8 28.1 1.0
CD A:GLU592 4.8 30.7 1.0
CG A:GLU592 4.8 29.6 1.0

Magnesium binding site 2 out of 4 in 5sgt

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Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:22.1
occ:1.00
 O B:HOH940 2.0 25.2 1.0
O B:HOH913 2.0 20.2 1.0
O B:HOH927 2.0 22.6 1.0
O B:HOH989 2.1 21.8 1.0
O B:HOH955 2.1 19.2 1.0
OD1 B:ASP564 2.1 23.9 1.0
CG B:ASP564 3.2 24.3 1.0
OD2 B:ASP564 3.6 22.8 1.0
ZN B:ZN801 3.9 32.2 1.0
OE2 B:GLU592 3.9 30.2 1.0
NE2 B:HIS595 4.0 25.9 1.0
O B:HOH993 4.0 43.1 1.0
O B:HOH947 4.1 30.5 1.0
CD2 B:HIS567 4.2 26.4 1.0
CD2 B:HIS595 4.3 28.2 1.0
CD2 B:HIS563 4.3 26.5 1.0
O B:HIS563 4.3 28.0 1.0
NE2 B:HIS567 4.4 27.1 1.0
OG1 B:THR633 4.4 29.3 1.0
OD2 B:ASP674 4.4 28.3 1.0
CB B:ASP564 4.5 24.5 1.0
O B:THR633 4.5 29.0 1.0
CD2 B:HIS525 4.6 29.5 1.0
NE2 B:HIS563 4.6 25.3 1.0
CG B:GLU592 4.7 29.3 1.0
CD B:GLU592 4.7 28.9 1.0
NE2 B:HIS525 4.7 29.1 1.0
CB B:THR633 4.8 28.4 1.0
CA B:ASP564 4.8 26.2 1.0

Magnesium binding site 3 out of 4 in 5sgt

Go back to Magnesium Binding Sites List in 5sgt
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:28.2
occ:1.00
 O C:HOH929 2.0 27.6 1.0
O C:HOH1006 2.0 29.9 1.0
O C:HOH978 2.0 29.0 1.0
O C:HOH923 2.0 28.8 1.0
O C:HOH936 2.1 21.6 1.0
OD1 C:ASP564 2.1 29.9 1.0
CG C:ASP564 3.1 30.4 1.0
OD2 C:ASP564 3.4 28.6 1.0
O C:HOH991 3.8 35.7 1.0
ZN C:ZN801 3.8 33.9 1.0
OE2 C:GLU592 4.1 30.4 1.0
NE2 C:HIS595 4.2 27.0 1.0
CD2 C:HIS567 4.2 30.6 1.0
CD2 C:HIS563 4.2 29.4 1.0
O C:HOH983 4.3 35.0 1.0
OD2 C:ASP674 4.3 33.3 1.0
OG1 C:THR633 4.4 28.8 1.0
NE2 C:HIS567 4.4 32.6 1.0
CD2 C:HIS595 4.4 27.1 1.0
O C:THR633 4.4 31.0 1.0
CB C:ASP564 4.5 29.7 1.0
O C:HIS563 4.5 29.6 1.0
NE2 C:HIS563 4.6 27.2 1.0
CD2 C:HIS525 4.6 33.2 1.0
NE2 C:HIS525 4.7 33.9 1.0
CB C:THR633 4.8 30.0 1.0
CA C:ASP564 4.8 29.3 1.0
CG C:GLU592 4.9 32.6 1.0
CD C:GLU592 4.9 31.1 1.0

Magnesium binding site 4 out of 4 in 5sgt

Go back to Magnesium Binding Sites List in 5sgt
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:39.1
occ:1.00
 O D:HOH961 2.0 34.8 1.0
O D:HOH915 2.0 35.2 1.0
O D:HOH967 2.0 36.0 1.0
O D:HOH914 2.1 35.1 1.0
O D:HOH919 2.1 29.6 1.0
OD1 D:ASP564 2.2 38.9 1.0
CG D:ASP564 3.2 38.6 1.0
OD2 D:ASP564 3.6 41.1 1.0
O D:HOH940 3.8 41.1 1.0
ZN D:ZN801 3.9 40.3 1.0
OE2 D:GLU592 3.9 40.9 1.0
O D:HOH957 4.0 35.8 1.0
NE2 D:HIS595 4.0 38.0 1.0
CD2 D:HIS567 4.1 40.6 1.0
CD2 D:HIS595 4.2 38.7 1.0
CD2 D:HIS563 4.3 36.4 1.0
OG1 D:THR633 4.3 33.9 1.0
O D:HIS563 4.4 36.0 1.0
NE2 D:HIS567 4.4 40.9 1.0
OD2 D:ASP674 4.5 38.5 1.0
CB D:ASP564 4.5 39.0 1.0
O D:THR633 4.6 37.2 1.0
CD2 D:HIS525 4.7 45.3 1.0
NE2 D:HIS563 4.7 32.4 1.0
NE2 D:HIS525 4.8 45.6 1.0
CD D:GLU592 4.8 41.5 1.0
O D:HOH966 4.8 42.4 1.0
CA D:ASP564 4.8 37.1 1.0
CB D:THR633 4.8 36.1 1.0
CG D:GLU592 4.9 42.8 1.0

Reference:

A.Flohr, D.Schlatter, B.Kuhn, M.G.Rudolph. Crystal Structure of A Human Phosphodiesterase 10 Complex To Be Published.
Page generated: Mon Sep 30 03:50:08 2024

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