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Magnesium in PDB 5shh: Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(4- Methoxy-3,5-Dimethylpyridin-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- Methoxy-3,5-Dimethylpyridin-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- Methoxy-3,5-Dimethylpyridin-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- Methoxy-3,5-Dimethylpyridin-2-Yl)Methylsulfanyl]-6H-Imidazo[4,5-G][1, 3]Benzothiazole, PDB code: 5shh 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) 43.68 / 2.15
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.795, 135.795, 236.38, 90, 90, 120
R / Rfree (%) 19.1 / 23.1

Other elements in 5shh:

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

Magnesium binding site 1 out of 4 in 5shh

Go back to Magnesium Binding Sites List in 5shh
Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(4- Methoxy-3,5-Dimethylpyridin-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- Methoxy-3,5-Dimethylpyridin-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:25.0
occ:1.00
 O A:HOH967 2.0 24.6 1.0
OD1 A:ASP564 2.0 22.5 1.0
O A:HOH975 2.0 23.0 1.0
O A:HOH1018 2.0 19.6 1.0
O A:HOH951 2.1 22.0 1.0
O A:HOH965 2.2 23.8 1.0
CG A:ASP564 3.1 23.5 1.0
OD2 A:ASP564 3.5 24.4 1.0
ZN A:ZN801 3.8 28.3 1.0
OE2 A:GLU592 4.0 28.3 1.0
NE2 A:HIS595 4.1 24.6 1.0
O A:HOH994 4.1 30.7 1.0
O A:HOH997 4.1 23.8 1.0
CD2 A:HIS595 4.3 24.0 1.0
OG1 A:THR633 4.3 24.9 1.0
CD2 A:HIS567 4.3 26.4 1.0
CD2 A:HIS563 4.4 22.4 1.0
CB A:ASP564 4.4 21.9 1.0
O A:HIS563 4.4 22.6 1.0
OD2 A:ASP674 4.5 30.6 1.0
NE2 A:HIS567 4.6 26.4 1.0
O A:THR633 4.6 27.0 1.0
CD2 A:HIS525 4.7 25.1 1.0
NE2 A:HIS563 4.8 21.2 1.0
NE2 A:HIS525 4.8 24.6 1.0
CA A:ASP564 4.8 22.1 1.0
CB A:THR633 4.8 26.0 1.0
CD A:GLU592 4.9 28.0 1.0
CG A:GLU592 4.9 27.2 1.0

Magnesium binding site 2 out of 4 in 5shh

Go back to Magnesium Binding Sites List in 5shh
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(4- Methoxy-3,5-Dimethylpyridin-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- Methoxy-3,5-Dimethylpyridin-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:21.6
occ:1.00
 O B:HOH962 1.9 16.4 1.0
O B:HOH963 2.0 20.1 1.0
O B:HOH977 2.0 19.7 1.0
OD1 B:ASP564 2.1 21.9 1.0
O B:HOH1014 2.1 21.9 1.0
O B:HOH919 2.1 18.0 1.0
CG B:ASP564 3.1 21.9 1.0
OD2 B:ASP564 3.5 22.4 1.0
ZN B:ZN801 3.9 28.6 1.0
O B:HOH980 4.0 33.8 1.0
OE2 B:GLU592 4.0 21.6 1.0
NE2 B:HIS595 4.0 24.3 1.0
CD2 B:HIS563 4.2 23.2 1.0
CD2 B:HIS595 4.2 25.2 1.0
OG1 B:THR633 4.3 22.3 1.0
O B:HOH1003 4.3 26.3 1.0
CD2 B:HIS567 4.3 23.0 1.0
O B:HIS563 4.4 24.4 1.0
OD2 B:ASP674 4.4 24.4 1.0
CB B:ASP564 4.4 22.5 1.0
NE2 B:HIS567 4.5 22.8 1.0
O B:THR633 4.6 23.8 1.0
CD2 B:HIS525 4.6 26.8 1.0
NE2 B:HIS563 4.6 21.5 1.0
NE2 B:HIS525 4.7 27.1 1.0
CA B:ASP564 4.7 23.2 1.0
CB B:THR633 4.7 23.5 1.0
CG B:GLU592 4.8 24.7 1.0
CD B:GLU592 4.8 25.1 1.0

Magnesium binding site 3 out of 4 in 5shh

Go back to Magnesium Binding Sites List in 5shh
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(4- Methoxy-3,5-Dimethylpyridin-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- Methoxy-3,5-Dimethylpyridin-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:HOH986 1.9 25.0 1.0
O C:HOH919 2.0 22.8 1.0
O C:HOH955 2.0 26.1 1.0
OD1 C:ASP564 2.1 23.6 1.0
O C:HOH963 2.1 19.7 1.0
O C:HOH1008 2.2 21.8 1.0
CG C:ASP564 3.1 24.7 1.0
OD2 C:ASP564 3.4 25.7 1.0
ZN C:ZN801 3.9 30.8 1.0
O C:HOH1007 4.0 33.5 1.0
OE2 C:GLU592 4.0 26.9 1.0
NE2 C:HIS595 4.0 25.6 1.0
O C:HOH995 4.2 29.3 1.0
CD2 C:HIS567 4.2 29.4 1.0
O C:HIS563 4.3 24.6 1.0
CD2 C:HIS563 4.3 23.5 1.0
NE2 C:HIS567 4.4 28.5 1.0
OG1 C:THR633 4.4 27.1 1.0
CD2 C:HIS595 4.4 25.5 1.0
CB C:ASP564 4.5 23.3 1.0
OD2 C:ASP674 4.5 30.9 1.0
O C:THR633 4.6 27.6 1.0
CD2 C:HIS525 4.6 29.5 1.0
NE2 C:HIS563 4.8 23.4 1.0
NE2 C:HIS525 4.8 28.5 1.0
CA C:ASP564 4.8 24.3 1.0
CB C:THR633 4.8 28.3 1.0
CG C:GLU592 4.9 25.6 1.0
CD C:GLU592 4.9 27.2 1.0

Magnesium binding site 4 out of 4 in 5shh

Go back to Magnesium Binding Sites List in 5shh
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(4- Methoxy-3,5-Dimethylpyridin-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- Methoxy-3,5-Dimethylpyridin-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:32.7
occ:1.00
 O D:HOH950 2.0 27.1 1.0
O D:HOH981 2.0 35.0 1.0
O D:HOH963 2.1 28.1 1.0
O D:HOH928 2.1 31.8 1.0
OD1 D:ASP564 2.2 29.7 1.0
O D:HOH918 2.3 32.1 1.0
CG D:ASP564 3.2 31.5 1.0
OD2 D:ASP564 3.6 35.8 1.0
ZN D:ZN801 3.8 38.0 1.0
O D:HOH959 4.0 38.6 1.0
NE2 D:HIS595 4.0 33.9 1.0
OE2 D:GLU592 4.1 33.0 1.0
O D:HOH961 4.1 33.8 1.0
OG1 D:THR633 4.2 35.8 1.0
CD2 D:HIS595 4.3 34.6 1.0
CD2 D:HIS567 4.3 40.2 1.0
CD2 D:HIS563 4.4 29.4 1.0
OD2 D:ASP674 4.4 35.9 1.0
O D:HIS563 4.4 29.6 1.0
CB D:ASP564 4.5 33.0 1.0
NE2 D:HIS567 4.6 37.9 1.0
O D:THR633 4.6 37.4 1.0
CB D:THR633 4.8 38.4 1.0
CD2 D:HIS525 4.8 34.5 1.0
NE2 D:HIS563 4.8 28.0 1.0
CA D:ASP564 4.8 33.1 1.0
NE2 D:HIS525 4.9 35.9 1.0
CG D:GLU592 4.9 36.2 1.0
CD D:GLU592 4.9 36.4 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 04:00:03 2024

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