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Magnesium in PDB 5sj1: Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-6H-Imidazo[4, 5-G][1,3]Benzothiazole

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-6H-Imidazo[4, 5-G][1,3]Benzothiazole

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-6H-Imidazo[4, 5-G][1,3]Benzothiazole:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-6H-Imidazo[4, 5-G][1,3]Benzothiazole, PDB code: 5sj1 was solved by C.Joseph, J.Benz, A.Flohr, A.Krasso, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.44 / 2.16
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.04, 135.04, 235.14, 90, 90, 120
R / Rfree (%) 19.2 / 23.6

Other elements in 5sj1:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-6H-Imidazo[4, 5-G][1,3]Benzothiazole 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 7-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-6H-Imidazo[4, 5-G][1,3]Benzothiazole (pdb code 5sj1). 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 7-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-6H-Imidazo[4, 5-G][1,3]Benzothiazole, PDB code: 5sj1:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5sj1

Go back to Magnesium Binding Sites List in 5sj1
Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-6H-Imidazo[4, 5-G][1,3]Benzothiazole


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 7-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-6H-Imidazo[4, 5-G][1,3]Benzothiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:18.9
occ:1.00
 OD1 A:ASP564 2.0 18.2 1.0
O A:HOH946 2.0 17.6 1.0
O A:HOH1010 2.0 17.5 1.0
O A:HOH961 2.0 16.5 1.0
O A:HOH912 2.1 16.3 1.0
O A:HOH930 2.2 23.1 1.0
CG A:ASP564 3.0 18.9 1.0
OD2 A:ASP564 3.3 21.0 1.0
ZN A:ZN801 3.8 24.5 1.0
NE2 A:HIS595 4.0 22.5 1.0
O A:HOH1001 4.0 29.1 1.0
OE2 A:GLU592 4.0 28.4 1.0
CD2 A:HIS567 4.3 24.3 1.0
CD2 A:HIS595 4.3 21.6 1.0
CD2 A:HIS563 4.3 19.2 1.0
OG1 A:THR633 4.3 21.6 1.0
O A:HIS563 4.3 21.0 1.0
CB A:ASP564 4.3 19.0 1.0
O A:HOH1002 4.4 27.3 1.0
OD2 A:ASP674 4.5 26.5 1.0
NE2 A:HIS567 4.5 23.2 1.0
CD2 A:HIS525 4.6 24.3 1.0
NE2 A:HIS563 4.6 19.3 1.0
O A:THR633 4.6 25.2 1.0
NE2 A:HIS525 4.7 24.4 1.0
CA A:ASP564 4.7 20.1 1.0
CB A:THR633 4.8 20.7 1.0
CD A:GLU592 4.8 26.6 1.0
CG A:GLU592 4.9 24.5 1.0

Magnesium binding site 2 out of 4 in 5sj1

Go back to Magnesium Binding Sites List in 5sj1
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-6H-Imidazo[4, 5-G][1,3]Benzothiazole


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 7-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-6H-Imidazo[4, 5-G][1,3]Benzothiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:18.1
occ:1.00
 O B:HOH944 1.9 16.6 1.0
O B:HOH1025 2.0 18.9 1.0
O B:HOH940 2.0 11.9 1.0
OD1 B:ASP564 2.1 16.5 1.0
O B:HOH973 2.1 11.5 1.0
O B:HOH906 2.1 14.0 1.0
CG B:ASP564 3.2 17.1 1.0
OD2 B:ASP564 3.6 18.6 1.0
O B:HOH1035 3.8 57.0 1.0
ZN B:ZN801 3.9 25.0 1.0
O B:HOH986 3.9 27.3 1.0
OE2 B:GLU592 4.0 20.8 1.0
NE2 B:HIS595 4.0 20.9 1.0
CD2 B:HIS563 4.2 17.2 1.0
OG1 B:THR633 4.3 20.6 1.0
OD2 B:ASP674 4.3 23.2 1.0
CD2 B:HIS595 4.3 22.3 1.0
O B:HIS563 4.3 21.2 1.0
CD2 B:HIS567 4.3 18.9 1.0
NE2 B:HIS567 4.4 18.7 1.0
O B:HOH1002 4.4 25.1 1.0
CB B:ASP564 4.5 16.7 1.0
O B:THR633 4.5 19.4 1.0
NE2 B:HIS563 4.5 16.7 1.0
CB B:THR633 4.6 20.1 1.0
CG B:GLU592 4.7 21.7 1.0
CD2 B:HIS525 4.7 21.8 1.0
CA B:ASP564 4.8 18.2 1.0
CD B:GLU592 4.8 22.3 1.0
NE2 B:HIS525 4.8 21.8 1.0

Magnesium binding site 3 out of 4 in 5sj1

Go back to Magnesium Binding Sites List in 5sj1
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-6H-Imidazo[4, 5-G][1,3]Benzothiazole


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 7-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-6H-Imidazo[4, 5-G][1,3]Benzothiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:22.7
occ:1.00
 O C:HOH940 2.0 21.8 1.0
O C:HOH986 2.0 17.9 1.0
O C:HOH1024 2.0 18.3 1.0
O C:HOH970 2.1 19.7 1.0
OD1 C:ASP564 2.1 20.0 1.0
O C:HOH961 2.2 20.9 1.0
CG C:ASP564 3.1 20.9 1.0
OD2 C:ASP564 3.4 22.9 1.0
ZN C:ZN801 3.8 25.9 1.0
O C:HOH1004 3.9 35.1 1.0
O C:HOH1031 3.9 50.2 1.0
OE2 C:GLU592 4.1 24.6 1.0
NE2 C:HIS595 4.1 23.3 1.0
CD2 C:HIS567 4.1 23.9 1.0
CD2 C:HIS563 4.2 17.0 1.0
O C:HOH1014 4.2 29.2 1.0
NE2 C:HIS567 4.3 23.7 1.0
OG1 C:THR633 4.3 23.0 1.0
O C:HIS563 4.3 21.0 1.0
OD2 C:ASP674 4.4 25.6 1.0
CD2 C:HIS595 4.4 22.9 1.0
CB C:ASP564 4.4 20.5 1.0
O C:THR633 4.5 22.2 1.0
CD2 C:HIS525 4.6 24.6 1.0
NE2 C:HIS563 4.6 17.0 1.0
NE2 C:HIS525 4.8 25.8 1.0
CA C:ASP564 4.8 20.1 1.0
CB C:THR633 4.8 24.2 1.0
CG C:GLU592 4.8 21.7 1.0
CD C:GLU592 4.9 23.5 1.0

Magnesium binding site 4 out of 4 in 5sj1

Go back to Magnesium Binding Sites List in 5sj1
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-6H-Imidazo[4, 5-G][1,3]Benzothiazole


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 7-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-6H-Imidazo[4, 5-G][1,3]Benzothiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:29.6
occ:1.00
 O D:HOH940 1.9 24.7 1.0
O D:HOH976 2.1 33.1 1.0
O D:HOH963 2.1 25.0 1.0
OD1 D:ASP564 2.1 29.6 1.0
O D:HOH916 2.2 19.9 1.0
O D:HOH929 2.3 32.8 1.0
CG D:ASP564 3.1 28.6 1.0
OD2 D:ASP564 3.4 33.9 1.0
O D:HOH971 3.8 30.9 1.0
ZN D:ZN801 3.9 35.4 1.0
O D:HOH958 3.9 33.1 1.0
OE2 D:GLU592 4.0 33.4 1.0
NE2 D:HIS595 4.0 32.3 1.0
OG1 D:THR633 4.2 34.9 1.0
CD2 D:HIS567 4.2 39.2 1.0
CD2 D:HIS595 4.3 31.9 1.0
O D:HIS563 4.4 28.3 1.0
CD2 D:HIS563 4.4 26.6 1.0
OD2 D:ASP674 4.4 34.7 1.0
CB D:ASP564 4.5 29.4 1.0
NE2 D:HIS567 4.5 38.3 1.0
O D:THR633 4.6 37.8 1.0
CD2 D:HIS525 4.6 31.9 1.0
NE2 D:HIS563 4.7 25.5 1.0
CA D:ASP564 4.7 28.5 1.0
NE2 D:HIS525 4.8 31.6 1.0
CB D:THR633 4.8 34.8 1.0
CD D:GLU592 4.9 35.5 1.0
CG D:GLU592 4.9 36.2 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 04:16:54 2024

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