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Zinc 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:

Magnesium (Mg) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total 4 binding sites of Zinc 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 Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5shh

Go back to Zinc Binding Sites List in 5shh
Zinc 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 Zinc with other atoms in the Zn 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:Zn801

b:28.3
occ:1.00
 OD2 A:ASP564 2.1 24.4 1.0
NE2 A:HIS563 2.1 21.2 1.0
OD1 A:ASP674 2.2 26.5 1.0
O A:HOH967 2.2 24.6 1.0
NE2 A:HIS529 2.2 24.8 1.0
O A:HOH994 2.5 30.7 1.0
CD2 A:HIS563 2.9 22.4 1.0
CG A:ASP674 3.1 26.2 1.0
CG A:ASP564 3.1 23.5 1.0
CD2 A:HIS529 3.2 25.6 1.0
CE1 A:HIS529 3.2 25.0 1.0
CE1 A:HIS563 3.2 22.0 1.0
OD2 A:ASP674 3.3 30.6 1.0
OD1 A:ASP564 3.5 22.5 1.0
MG A:MG802 3.8 25.0 1.0
CG A:HIS563 4.1 21.5 1.0
CD2 A:HIS525 4.2 25.1 1.0
O A:HOH1018 4.2 19.6 1.0
ND1 A:HIS563 4.2 21.4 1.0
ND1 A:HIS529 4.3 23.8 1.0
O A:HOH974 4.3 38.6 1.0
CG A:HIS529 4.3 25.5 1.0
CB A:ASP564 4.3 21.9 1.0
CB A:ASP674 4.4 24.5 1.0
NE2 A:HIS525 4.6 24.6 1.0
O A:HOH951 4.6 22.0 1.0
CG2 A:VAL533 4.7 21.8 1.0
O A:ASP674 4.9 25.6 1.0
CA A:ASP674 4.9 22.5 1.0

Zinc binding site 2 out of 4 in 5shh

Go back to Zinc Binding Sites List in 5shh
Zinc 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 Zinc with other atoms in the Zn 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:Zn801

b:28.6
occ:1.00
 OD2 B:ASP564 2.1 22.4 1.0
NE2 B:HIS563 2.1 21.5 1.0
OD1 B:ASP674 2.2 23.9 1.0
O B:HOH963 2.2 20.1 1.0
O B:HOH980 2.2 33.8 1.0
NE2 B:HIS529 2.2 19.7 1.0
CG B:ASP674 3.0 24.1 1.0
CD2 B:HIS563 3.0 23.2 1.0
CD2 B:HIS529 3.1 19.6 1.0
CG B:ASP564 3.2 21.9 1.0
CE1 B:HIS563 3.2 22.9 1.0
OD2 B:ASP674 3.2 24.4 1.0
CE1 B:HIS529 3.3 20.8 1.0
OD1 B:ASP564 3.6 21.9 1.0
MG B:MG802 3.9 21.6 1.0
CD2 B:HIS525 4.1 26.8 1.0
O B:HOH1014 4.1 21.9 1.0
CG B:HIS563 4.2 21.7 1.0
ND1 B:HIS563 4.2 22.6 1.0
CG B:HIS529 4.3 21.9 1.0
O B:HOH996 4.3 43.5 1.0
CB B:ASP564 4.4 22.5 1.0
ND1 B:HIS529 4.4 21.8 1.0
NE2 B:HIS525 4.4 27.1 1.0
CB B:ASP674 4.4 25.2 1.0
O B:HOH962 4.6 16.4 1.0
CG2 B:VAL533 4.8 24.3 1.0
CA B:ASP674 4.8 24.6 1.0
O B:ASP674 4.9 22.8 1.0

Zinc binding site 3 out of 4 in 5shh

Go back to Zinc Binding Sites List in 5shh
Zinc 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 Zinc with other atoms in the Zn 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:Zn801

b:30.8
occ:1.00
 NE2 C:HIS563 2.1 23.4 1.0
O C:HOH986 2.1 25.0 1.0
OD1 C:ASP674 2.2 27.0 1.0
NE2 C:HIS529 2.2 24.0 1.0
OD2 C:ASP564 2.2 25.7 1.0
O C:HOH1007 2.2 33.5 1.0
CD2 C:HIS563 3.0 23.5 1.0
CD2 C:HIS529 3.0 23.2 1.0
CG C:ASP674 3.1 28.7 1.0
CG C:ASP564 3.2 24.7 1.0
CE1 C:HIS563 3.2 24.9 1.0
CE1 C:HIS529 3.3 26.1 1.0
OD2 C:ASP674 3.4 30.9 1.0
OD1 C:ASP564 3.7 23.6 1.0
MG C:MG802 3.9 26.9 1.0
CD2 C:HIS525 4.1 29.5 1.0
O C:HOH1008 4.1 21.8 1.0
CG C:HIS563 4.2 23.4 1.0
O C:HOH1020 4.2 47.4 1.0
CG C:HIS529 4.2 25.5 1.0
ND1 C:HIS563 4.3 23.4 1.0
ND1 C:HIS529 4.3 23.8 1.0
CB C:ASP564 4.3 23.3 1.0
CB C:ASP674 4.5 29.3 1.0
O C:HOH919 4.5 22.8 1.0
NE2 C:HIS525 4.5 28.5 1.0
CG2 C:VAL533 4.7 21.1 1.0
CA C:ASP674 4.8 28.9 1.0
O C:ASP674 4.9 27.1 1.0

Zinc binding site 4 out of 4 in 5shh

Go back to Zinc Binding Sites List in 5shh
Zinc 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 Zinc with other atoms in the Zn 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:Zn801

b:38.0
occ:1.00
 NE2 D:HIS529 2.2 36.1 1.0
O D:HOH950 2.2 27.1 1.0
NE2 D:HIS563 2.2 28.0 1.0
OD2 D:ASP564 2.2 35.8 1.0
OD1 D:ASP674 2.2 34.8 1.0
O D:HOH959 2.3 38.6 1.0
CD2 D:HIS563 3.0 29.4 1.0
CD2 D:HIS529 3.1 37.1 1.0
CG D:ASP674 3.1 33.2 1.0
CG D:ASP564 3.1 31.5 1.0
CE1 D:HIS529 3.2 36.3 1.0
CE1 D:HIS563 3.3 30.1 1.0
OD2 D:ASP674 3.3 35.9 1.0
OD1 D:ASP564 3.6 29.7 1.0
MG D:MG802 3.8 32.7 1.0
O D:HOH981 4.1 35.0 1.0
CD2 D:HIS525 4.2 34.5 1.0
CG D:HIS563 4.2 28.1 1.0
O D:HOH965 4.2 47.5 1.0
CG D:HIS529 4.3 33.7 1.0
ND1 D:HIS529 4.3 33.2 1.0
ND1 D:HIS563 4.3 27.5 1.0
CB D:ASP564 4.4 33.0 1.0
CB D:ASP674 4.5 31.1 1.0
O D:HOH928 4.5 31.8 1.0
NE2 D:HIS525 4.6 35.9 1.0
CG2 D:VAL533 4.7 35.4 1.0
O D:ASP674 4.8 33.7 1.0
CA D:ASP674 4.8 32.0 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 Oct 28 05:31:00 2024

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