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Magnesium in PDB 5ska: Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(4- Ethoxy-5-Methylpyridin-2-Yl)Methylsulfanyl]-6H-Imidazo[4,5-G][1, 3]Benzothiazole

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

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(4- Ethoxy-5-Methylpyridin-2-Yl)Methylsulfanyl]-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-[(4- Ethoxy-5-Methylpyridin-2-Yl)Methylsulfanyl]-6H-Imidazo[4,5-G][1, 3]Benzothiazole, PDB code: 5ska 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) 43.62 / 2.21
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.148, 135.148, 235.062, 90, 90, 120
R / Rfree (%) 19.1 / 24.2

Other elements in 5ska:

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

Magnesium binding site 1 out of 4 in 5ska

Go back to Magnesium Binding Sites List in 5ska
Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(4- Ethoxy-5-Methylpyridin-2-Yl)Methylsulfanyl]-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-[(4- Ethoxy-5-Methylpyridin-2-Yl)Methylsulfanyl]-6H-Imidazo[4,5-G][1, 3]Benzothiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:21.2
occ:1.00
 O A:HOH1020 2.0 20.5 1.0
O A:HOH943 2.0 20.2 1.0
O A:HOH964 2.1 23.6 1.0
OD1 A:ASP564 2.1 24.6 1.0
O A:HOH938 2.1 22.7 1.0
O A:HOH949 2.2 17.0 1.0
CG A:ASP564 3.0 22.4 1.0
OD2 A:ASP564 3.3 23.8 1.0
ZN A:ZN801 3.8 28.0 1.0
OE2 A:GLU592 4.0 30.9 1.0
NE2 A:HIS595 4.1 20.8 1.0
O A:HOH974 4.1 35.0 1.0
CD2 A:HIS567 4.3 28.4 1.0
CD2 A:HIS595 4.3 21.1 1.0
OG1 A:THR633 4.3 22.6 1.0
CD2 A:HIS563 4.3 22.5 1.0
O A:HOH1024 4.4 29.9 1.0
CB A:ASP564 4.4 21.8 1.0
O A:HIS563 4.4 22.4 1.0
NE2 A:HIS567 4.5 28.0 1.0
O A:THR633 4.5 28.1 1.0
OD2 A:ASP674 4.5 32.0 1.0
CD2 A:HIS525 4.7 28.2 1.0
NE2 A:HIS563 4.7 20.6 1.0
NE2 A:HIS525 4.7 27.1 1.0
CB A:THR633 4.7 23.0 1.0
CA A:ASP564 4.8 22.8 1.0
CG A:GLU592 4.8 27.6 1.0
CD A:GLU592 4.8 29.9 1.0

Magnesium binding site 2 out of 4 in 5ska

Go back to Magnesium Binding Sites List in 5ska
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(4- Ethoxy-5-Methylpyridin-2-Yl)Methylsulfanyl]-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-[(4- Ethoxy-5-Methylpyridin-2-Yl)Methylsulfanyl]-6H-Imidazo[4,5-G][1, 3]Benzothiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:16.3
occ:1.00
 O B:HOH920 1.9 15.7 1.0
O B:HOH932 1.9 13.9 1.0
O B:HOH951 2.0 14.8 1.0
O B:HOH999 2.0 21.4 1.0
O B:HOH928 2.1 16.8 1.0
OD1 B:ASP564 2.1 21.1 1.0
CG B:ASP564 3.2 22.0 1.0
OD2 B:ASP564 3.6 22.0 1.0
ZN B:ZN801 3.8 25.9 1.0
O B:HOH1028 3.9 45.8 1.0
O B:HOH995 4.0 29.6 1.0
NE2 B:HIS595 4.1 23.7 1.0
OE2 B:GLU592 4.1 25.6 1.0
CD2 B:HIS567 4.2 20.5 1.0
CD2 B:HIS563 4.2 20.5 1.0
OD2 B:ASP674 4.3 26.2 1.0
OG1 B:THR633 4.3 23.5 1.0
CD2 B:HIS595 4.3 25.0 1.0
NE2 B:HIS567 4.3 20.1 1.0
O B:HOH1005 4.4 26.2 1.0
O B:HIS563 4.4 23.5 1.0
CB B:ASP564 4.5 22.0 1.0
O B:THR633 4.5 22.1 1.0
CD2 B:HIS525 4.5 23.9 1.0
NE2 B:HIS563 4.6 18.5 1.0
NE2 B:HIS525 4.6 25.8 1.0
CB B:THR633 4.7 24.1 1.0
CG B:GLU592 4.8 24.5 1.0
CA B:ASP564 4.8 22.1 1.0
CD B:GLU592 4.8 24.2 1.0

Magnesium binding site 3 out of 4 in 5ska

Go back to Magnesium Binding Sites List in 5ska
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(4- Ethoxy-5-Methylpyridin-2-Yl)Methylsulfanyl]-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-[(4- Ethoxy-5-Methylpyridin-2-Yl)Methylsulfanyl]-6H-Imidazo[4,5-G][1, 3]Benzothiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:26.9
occ:1.00
 O C:HOH930 2.0 23.9 1.0
O C:HOH980 2.0 21.5 1.0
O C:HOH978 2.1 22.8 1.0
O C:HOH970 2.1 20.3 1.0
O C:HOH1024 2.1 23.3 1.0
OD1 C:ASP564 2.1 23.3 1.0
CG C:ASP564 3.1 23.4 1.0
OD2 C:ASP564 3.5 25.8 1.0
ZN C:ZN801 3.8 29.7 1.0
O C:HOH987 4.0 29.9 1.0
O C:HOH1008 4.0 34.2 1.0
OE2 C:GLU592 4.0 34.7 1.0
NE2 C:HIS595 4.1 26.6 1.0
CD2 C:HIS567 4.1 28.2 1.0
NE2 C:HIS567 4.3 30.4 1.0
CD2 C:HIS563 4.3 23.4 1.0
OG1 C:THR633 4.4 27.6 1.0
CD2 C:HIS595 4.4 24.8 1.0
OD2 C:ASP674 4.5 26.9 1.0
CB C:ASP564 4.5 21.9 1.0
O C:HIS563 4.5 25.2 1.0
O C:THR633 4.5 26.3 1.0
NE2 C:HIS563 4.6 23.3 1.0
CD2 C:HIS525 4.6 30.3 1.0
NE2 C:HIS525 4.6 32.6 1.0
CG C:GLU592 4.8 28.1 1.0
CA C:ASP564 4.8 22.3 1.0
CB C:THR633 4.9 28.2 1.0
CD C:GLU592 4.9 30.7 1.0

Magnesium binding site 4 out of 4 in 5ska

Go back to Magnesium Binding Sites List in 5ska
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(4- Ethoxy-5-Methylpyridin-2-Yl)Methylsulfanyl]-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-[(4- Ethoxy-5-Methylpyridin-2-Yl)Methylsulfanyl]-6H-Imidazo[4,5-G][1, 3]Benzothiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:34.6
occ:1.00
 O D:HOH938 2.0 26.4 1.0
O D:HOH988 2.0 34.1 1.0
O D:HOH971 2.1 28.2 1.0
O D:HOH950 2.1 35.6 1.0
O D:HOH923 2.1 24.6 1.0
OD1 D:ASP564 2.2 29.4 1.0
CG D:ASP564 3.2 30.9 1.0
OD2 D:ASP564 3.5 38.5 1.0
O D:HOH977 3.7 30.4 1.0
O D:HOH963 3.9 29.7 1.0
ZN D:ZN801 3.9 35.9 1.0
NE2 D:HIS595 4.0 36.5 1.0
OE2 D:GLU592 4.1 34.0 1.0
OG1 D:THR633 4.2 28.3 1.0
CD2 D:HIS567 4.3 40.1 1.0
CD2 D:HIS595 4.3 35.6 1.0
CD2 D:HIS563 4.4 28.5 1.0
O D:HIS563 4.4 26.1 1.0
OD2 D:ASP674 4.4 38.9 1.0
CB D:ASP564 4.5 31.2 1.0
NE2 D:HIS567 4.5 41.6 1.0
O D:THR633 4.6 35.0 1.0
NE2 D:HIS563 4.7 27.8 1.0
CD2 D:HIS525 4.8 36.5 1.0
CB D:THR633 4.8 34.0 1.0
CA D:ASP564 4.8 30.4 1.0
NE2 D:HIS525 4.8 39.5 1.0
CG D:GLU592 4.9 35.0 1.0
CD D:GLU592 4.9 34.4 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 04:32:52 2024

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