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Magnesium in PDB 5sh2: Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-(2-Morpholin-4-Yl-1,3-Benzothiazol- 5-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-1,3-Benzothiazol- 5-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-1,3-Benzothiazol- 5-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-1,3-Benzothiazol- 5-Yl)Pyrazole-3-Carboxamide, PDB code: 5sh2 was solved by C.Joseph, J.Benz, A.Flohr, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.55 / 2.19
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.394, 135.394, 235.191, 90, 90, 120
R / Rfree (%) 18 / 22

Other elements in 5sh2:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-(2-Morpholin-4-Yl-1,3-Benzothiazol- 5-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-1,3-Benzothiazol- 5-Yl)Pyrazole-3-Carboxamide (pdb code 5sh2). 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-1,3-Benzothiazol- 5-Yl)Pyrazole-3-Carboxamide, PDB code: 5sh2:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5sh2

Go back to Magnesium Binding Sites List in 5sh2
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-1,3-Benzothiazol- 5-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-1,3-Benzothiazol- 5-Yl)Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:31.2
occ:1.00
 OD1 A:ASP564 1.9 30.8 1.0
O A:HOH987 2.0 24.9 1.0
O A:HOH941 2.0 29.3 1.0
O A:HOH915 2.0 30.6 1.0
O A:HOH918 2.1 31.0 1.0
O A:HOH927 2.1 27.6 1.0
CG A:ASP564 3.0 30.7 1.0
OD2 A:ASP564 3.3 33.8 1.0
ZN A:ZN801 3.8 35.7 1.0
O A:HOH972 3.8 35.2 1.0
NE2 A:HIS595 4.0 35.2 1.0
OE2 A:GLU592 4.1 36.6 1.0
O A:HOH964 4.1 39.5 1.0
CD2 A:HIS567 4.2 38.5 1.0
CD2 A:HIS563 4.3 31.4 1.0
CB A:ASP564 4.3 30.5 1.0
OG1 A:THR633 4.3 33.8 1.0
CD2 A:HIS595 4.3 34.8 1.0
O A:HIS563 4.4 34.8 1.0
NE2 A:HIS567 4.4 36.5 1.0
OD2 A:ASP674 4.5 41.4 1.0
CD2 A:HIS525 4.5 36.9 1.0
O A:THR633 4.5 39.1 1.0
NE2 A:HIS525 4.6 38.4 1.0
NE2 A:HIS563 4.6 31.4 1.0
CA A:ASP564 4.7 31.6 1.0
CB A:THR633 4.8 31.5 1.0
CG A:GLU592 4.9 34.1 1.0
CD A:GLU592 4.9 37.6 1.0

Magnesium binding site 2 out of 4 in 5sh2

Go back to Magnesium Binding Sites List in 5sh2
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-1,3-Benzothiazol- 5-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-1,3-Benzothiazol- 5-Yl)Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:28.4
occ:1.00
 O B:HOH941 2.0 29.2 1.0
O B:HOH992 2.0 27.0 1.0
O B:HOH918 2.1 26.2 1.0
O B:HOH919 2.1 21.7 1.0
OD1 B:ASP564 2.1 32.6 1.0
O B:HOH958 2.1 24.1 1.0
CG B:ASP564 3.1 30.7 1.0
OD2 B:ASP564 3.5 30.7 1.0
ZN B:ZN801 3.9 36.0 1.0
OE2 B:GLU592 4.0 34.7 1.0
O B:HOH961 4.0 40.1 1.0
NE2 B:HIS595 4.1 33.5 1.0
CD2 B:HIS563 4.2 31.3 1.0
OG1 B:THR633 4.2 29.7 1.0
O B:HOH952 4.2 43.3 1.0
OD2 B:ASP674 4.3 31.0 1.0
CD2 B:HIS595 4.3 34.3 1.0
O B:HIS563 4.3 32.9 1.0
CD2 B:HIS567 4.3 34.2 1.0
O B:THR633 4.4 29.9 1.0
NE2 B:HIS567 4.5 33.1 1.0
CB B:ASP564 4.5 30.1 1.0
NE2 B:HIS563 4.5 32.4 1.0
CB B:THR633 4.6 31.3 1.0
CD2 B:HIS525 4.7 35.4 1.0
CG B:GLU592 4.7 32.0 1.0
NE2 B:HIS525 4.8 35.9 1.0
CA B:ASP564 4.8 31.9 1.0
CD B:GLU592 4.8 30.8 1.0

Magnesium binding site 3 out of 4 in 5sh2

Go back to Magnesium Binding Sites List in 5sh2
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-1,3-Benzothiazol- 5-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-1,3-Benzothiazol- 5-Yl)Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:29.4
occ:1.00
 O C:HOH936 2.0 30.6 1.0
OD1 C:ASP564 2.0 29.1 1.0
O C:HOH963 2.0 30.8 1.0
O C:HOH923 2.1 27.1 1.0
O C:HOH984 2.2 28.2 1.0
O C:HOH952 2.2 25.8 1.0
CG C:ASP564 3.0 30.9 1.0
OD2 C:ASP564 3.4 30.1 1.0
ZN C:ZN801 3.8 36.7 1.0
O C:HOH961 4.0 41.9 1.0
NE2 C:HIS595 4.0 31.0 1.0
OE2 C:GLU592 4.1 35.7 1.0
CD2 C:HIS567 4.1 33.7 1.0
OG1 C:THR633 4.2 32.1 1.0
CD2 C:HIS563 4.3 29.0 1.0
O C:HOH940 4.3 40.2 1.0
O C:HIS563 4.3 28.9 1.0
CD2 C:HIS595 4.3 31.9 1.0
NE2 C:HIS567 4.3 34.2 1.0
CB C:ASP564 4.4 30.1 1.0
OD2 C:ASP674 4.4 33.8 1.0
CD2 C:HIS525 4.6 35.6 1.0
O C:THR633 4.6 34.3 1.0
NE2 C:HIS525 4.7 38.1 1.0
CB C:THR633 4.7 33.0 1.0
NE2 C:HIS563 4.7 33.0 1.0
CA C:ASP564 4.7 30.8 1.0
CG C:GLU592 4.9 33.7 1.0
CD C:GLU592 4.9 36.2 1.0

Magnesium binding site 4 out of 4 in 5sh2

Go back to Magnesium Binding Sites List in 5sh2
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-1,3-Benzothiazol- 5-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-1,3-Benzothiazol- 5-Yl)Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:43.0
occ:1.00
 O D:HOH945 2.1 38.5 1.0
OD1 D:ASP564 2.1 42.3 1.0
O D:HOH922 2.1 30.9 1.0
O D:HOH905 2.2 39.1 1.0
O D:HOH943 2.2 37.0 1.0
O D:HOH934 2.2 42.0 1.0
CG D:ASP564 3.1 40.1 1.0
OD2 D:ASP564 3.5 53.8 1.0
ZN D:ZN801 3.9 46.5 1.0
OE2 D:GLU592 4.0 40.6 1.0
O D:HOH921 4.0 46.4 1.0
NE2 D:HIS595 4.0 45.8 1.0
O D:HOH942 4.0 48.3 1.0
CD2 D:HIS567 4.1 48.6 1.0
CD2 D:HIS595 4.2 44.2 1.0
OG1 D:THR633 4.3 42.5 1.0
NE2 D:HIS567 4.3 47.5 1.0
CD2 D:HIS563 4.4 38.6 1.0
O D:HIS563 4.4 40.9 1.0
CB D:ASP564 4.5 42.2 1.0
OD2 D:ASP674 4.5 43.7 1.0
O D:THR633 4.6 45.9 1.0
CD2 D:HIS525 4.6 52.1 1.0
NE2 D:HIS525 4.8 57.2 1.0
NE2 D:HIS563 4.8 33.4 1.0
CB D:THR633 4.8 42.6 1.0
CA D:ASP564 4.8 39.9 1.0
CD D:GLU592 4.9 45.0 1.0
CG D:GLU592 5.0 43.1 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: Mon Sep 30 03:54:37 2024

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