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Magnesium in PDB 5sgc: Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-(2-Morpholin-4-Yl-[1,2, 4]Triazolo[1,5-C]Pyrimidin-7-Yl)Pyrazole-3-Carboxamide

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-(2-Morpholin-4-Yl-[1,2, 4]Triazolo[1,5-C]Pyrimidin-7-Yl)Pyrazole-3-Carboxamide

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-(2-Morpholin-4-Yl-[1,2, 4]Triazolo[1,5-C]Pyrimidin-7-Yl)Pyrazole-3-Carboxamide:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-(2-Morpholin-4-Yl-[1,2, 4]Triazolo[1,5-C]Pyrimidin-7-Yl)Pyrazole-3-Carboxamide, PDB code: 5sgc was solved by C.Joseph, J.Benz, A.Flohr, C.Lerner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.50 / 2.09
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.218, 135.218, 235.834, 90, 90, 120
R / Rfree (%) 18.1 / 23.5

Other elements in 5sgc:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-(2-Morpholin-4-Yl-[1,2, 4]Triazolo[1,5-C]Pyrimidin-7-Yl)Pyrazole-3-Carboxamide 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 4- (Azetidine-1-Carbonyl)-2-Methyl-N-(2-Morpholin-4-Yl-[1,2, 4]Triazolo[1,5-C]Pyrimidin-7-Yl)Pyrazole-3-Carboxamide (pdb code 5sgc). 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 4- (Azetidine-1-Carbonyl)-2-Methyl-N-(2-Morpholin-4-Yl-[1,2, 4]Triazolo[1,5-C]Pyrimidin-7-Yl)Pyrazole-3-Carboxamide, PDB code: 5sgc:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5sgc

Go back to Magnesium Binding Sites List in 5sgc
Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-(2-Morpholin-4-Yl-[1,2, 4]Triazolo[1,5-C]Pyrimidin-7-Yl)Pyrazole-3-Carboxamide


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 4- (Azetidine-1-Carbonyl)-2-Methyl-N-(2-Morpholin-4-Yl-[1,2, 4]Triazolo[1,5-C]Pyrimidin-7-Yl)Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg803

b:29.8
occ:1.00
 O A:HOH961 1.9 27.1 1.0
O A:HOH979 1.9 26.1 1.0
OD1 A:ASP564 2.0 28.4 1.0
O A:HOH920 2.0 26.3 1.0
O A:HOH945 2.1 26.1 1.0
O A:HOH928 2.1 24.4 1.0
CG A:ASP564 3.1 29.9 1.0
OD2 A:ASP564 3.5 30.4 1.0
ZN A:ZN802 3.7 36.1 1.0
O A:HOH959 4.0 35.0 1.0
NE2 A:HIS595 4.0 27.0 1.0
OE2 A:GLU592 4.1 33.2 1.0
O A:HOH939 4.1 39.3 1.0
CD2 A:HIS567 4.2 31.3 1.0
OG1 A:THR633 4.3 32.3 1.0
CD2 A:HIS563 4.3 28.6 1.0
O A:HIS563 4.3 31.8 1.0
NE2 A:HIS567 4.4 26.8 1.0
CD2 A:HIS595 4.4 27.0 1.0
CB A:ASP564 4.4 26.4 1.0
O A:THR633 4.5 32.5 1.0
CD2 A:HIS525 4.6 35.1 1.0
NE2 A:HIS525 4.6 37.9 1.0
OD2 A:ASP674 4.6 30.1 1.0
NE2 A:HIS563 4.7 29.4 1.0
CB A:THR633 4.7 30.3 1.0
CA A:ASP564 4.8 30.1 1.0
CG A:GLU592 4.8 31.9 1.0
CD A:GLU592 4.9 32.7 1.0

Magnesium binding site 2 out of 4 in 5sgc

Go back to Magnesium Binding Sites List in 5sgc
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-(2-Morpholin-4-Yl-[1,2, 4]Triazolo[1,5-C]Pyrimidin-7-Yl)Pyrazole-3-Carboxamide


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 4- (Azetidine-1-Carbonyl)-2-Methyl-N-(2-Morpholin-4-Yl-[1,2, 4]Triazolo[1,5-C]Pyrimidin-7-Yl)Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg803

b:26.1
occ:1.00
 O B:HOH947 2.0 24.6 1.0
O B:HOH943 2.0 28.2 1.0
O B:HOH909 2.0 25.5 1.0
O B:HOH975 2.1 24.3 1.0
O B:HOH930 2.1 24.7 1.0
OD1 B:ASP564 2.1 30.7 1.0
CG B:ASP564 3.2 27.7 1.0
OD2 B:ASP564 3.5 30.2 1.0
ZN B:ZN802 3.9 34.4 1.0
OE2 B:GLU592 3.9 33.4 1.0
NE2 B:HIS595 4.0 31.2 1.0
O B:HOH954 4.2 41.8 1.0
O B:HOH957 4.2 38.4 1.0
OG1 B:THR633 4.2 30.9 1.0
CD2 B:HIS567 4.2 29.0 1.0
CD2 B:HIS595 4.3 32.4 1.0
O B:HIS563 4.3 31.1 1.0
NE2 B:HIS567 4.4 27.7 1.0
CD2 B:HIS563 4.4 25.8 1.0
OD2 B:ASP674 4.4 29.4 1.0
CB B:ASP564 4.5 27.1 1.0
O B:THR633 4.6 33.1 1.0
CD2 B:HIS525 4.6 33.1 1.0
CG B:GLU592 4.7 30.4 1.0
NE2 B:HIS525 4.7 35.9 1.0
CB B:THR633 4.7 30.4 1.0
NE2 B:HIS563 4.7 25.1 1.0
CD B:GLU592 4.7 31.3 1.0
CA B:ASP564 4.9 27.1 1.0

Magnesium binding site 3 out of 4 in 5sgc

Go back to Magnesium Binding Sites List in 5sgc
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-(2-Morpholin-4-Yl-[1,2, 4]Triazolo[1,5-C]Pyrimidin-7-Yl)Pyrazole-3-Carboxamide


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 4- (Azetidine-1-Carbonyl)-2-Methyl-N-(2-Morpholin-4-Yl-[1,2, 4]Triazolo[1,5-C]Pyrimidin-7-Yl)Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg803

b:29.1
occ:1.00
 O C:HOH967 2.0 24.8 1.0
O C:HOH947 2.0 31.7 1.0
O C:HOH959 2.0 26.1 1.0
O C:HOH940 2.1 24.9 1.0
OD1 C:ASP564 2.1 33.8 1.0
O C:HOH997 2.1 26.1 1.0
CG C:ASP564 3.1 28.5 1.0
OD2 C:ASP564 3.4 28.9 1.0
ZN C:ZN802 3.8 34.2 1.0
OE2 C:GLU592 4.0 34.1 1.0
NE2 C:HIS595 4.1 30.6 1.0
O C:HOH968 4.1 32.2 1.0
O C:HOH986 4.1 42.0 1.0
CD2 C:HIS567 4.2 28.2 1.0
CD2 C:HIS563 4.2 27.4 1.0
O C:HIS563 4.2 26.5 1.0
OG1 C:THR633 4.3 31.3 1.0
O C:HOH1004 4.3 56.0 1.0
CD2 C:HIS595 4.4 31.7 1.0
NE2 C:HIS567 4.4 28.5 1.0
CB C:ASP564 4.4 29.7 1.0
OD2 C:ASP674 4.4 37.1 1.0
O C:THR633 4.5 33.2 1.0
CB C:THR633 4.6 30.3 1.0
NE2 C:HIS563 4.7 30.9 1.0
CA C:ASP564 4.7 27.4 1.0
CD2 C:HIS525 4.7 32.5 1.0
NE2 C:HIS525 4.8 30.6 1.0
CD C:GLU592 4.9 33.2 1.0
CG C:GLU592 4.9 31.3 1.0

Magnesium binding site 4 out of 4 in 5sgc

Go back to Magnesium Binding Sites List in 5sgc
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-(2-Morpholin-4-Yl-[1,2, 4]Triazolo[1,5-C]Pyrimidin-7-Yl)Pyrazole-3-Carboxamide


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 4- (Azetidine-1-Carbonyl)-2-Methyl-N-(2-Morpholin-4-Yl-[1,2, 4]Triazolo[1,5-C]Pyrimidin-7-Yl)Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg803

b:40.9
occ:1.00
 OD1 D:ASP564 2.1 49.1 1.0
O D:HOH931 2.1 33.3 1.0
O D:HOH943 2.1 33.8 1.0
O D:HOH918 2.1 36.2 1.0
O D:HOH935 2.1 36.3 1.0
O D:HOH908 2.2 38.0 1.0
CG D:ASP564 3.0 42.1 1.0
OD2 D:ASP564 3.4 48.3 1.0
ZN D:ZN802 3.7 46.0 1.0
O D:HOH924 3.9 46.5 1.0
O D:HOH947 4.0 45.1 1.0
NE2 D:HIS595 4.0 42.8 1.0
OE2 D:GLU592 4.1 45.9 1.0
CD2 D:HIS567 4.2 43.1 1.0
OG1 D:THR633 4.2 39.2 1.0
CD2 D:HIS595 4.3 47.2 1.0
CB D:ASP564 4.4 41.4 1.0
CD2 D:HIS563 4.4 40.5 1.0
NE2 D:HIS567 4.4 43.2 1.0
O D:HIS563 4.4 41.5 1.0
CD2 D:HIS525 4.5 46.1 1.0
OD2 D:ASP674 4.6 41.7 1.0
NE2 D:HIS525 4.6 51.8 1.0
O D:THR633 4.7 43.7 1.0
NE2 D:HIS563 4.7 38.8 1.0
CA D:ASP564 4.7 39.1 1.0
CB D:THR633 4.8 43.6 1.0
CD D:GLU592 4.9 48.1 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: Tue Aug 12 19:37:33 2025

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