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Zinc 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:

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

Zinc binding site 1 out of 4 in 5ska

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

b:28.0
occ:1.00
 OD2 A:ASP564 2.1 23.8 1.0
NE2 A:HIS563 2.1 20.6 1.0
O A:HOH964 2.1 23.6 1.0
NE2 A:HIS529 2.1 22.4 1.0
OD1 A:ASP674 2.2 28.6 1.0
O A:HOH974 2.5 35.0 1.0
CD2 A:HIS563 3.0 22.5 1.0
CG A:ASP674 3.1 27.0 1.0
CD2 A:HIS529 3.1 21.7 1.0
CE1 A:HIS529 3.1 22.3 1.0
CG A:ASP564 3.1 22.4 1.0
CE1 A:HIS563 3.1 23.3 1.0
OD2 A:ASP674 3.3 32.0 1.0
OD1 A:ASP564 3.7 24.6 1.0
MG A:MG802 3.8 21.2 1.0
O A:HOH1020 4.1 20.5 1.0
CD2 A:HIS525 4.1 28.2 1.0
CG A:HIS563 4.2 22.3 1.0
ND1 A:HIS529 4.2 21.8 1.0
ND1 A:HIS563 4.2 22.5 1.0
CG A:HIS529 4.2 21.6 1.0
CB A:ASP564 4.3 21.8 1.0
O A:HOH967 4.4 35.4 1.0
NE2 A:HIS525 4.4 27.1 1.0
CB A:ASP674 4.5 26.1 1.0
O A:HOH943 4.6 20.2 1.0
CG2 A:VAL533 4.7 21.0 1.0
O A:ASP674 4.8 22.1 1.0
CA A:ASP674 4.9 23.5 1.0

Zinc binding site 2 out of 4 in 5ska

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

b:25.9
occ:1.00
 NE2 B:HIS563 2.0 18.5 1.0
OD1 B:ASP674 2.1 22.2 1.0
OD2 B:ASP564 2.2 22.0 1.0
O B:HOH920 2.2 15.7 1.0
NE2 B:HIS529 2.2 21.7 1.0
O B:HOH995 2.3 29.6 1.0
CG B:ASP674 3.0 24.9 1.0
CD2 B:HIS563 3.0 20.5 1.0
CE1 B:HIS563 3.1 20.1 1.0
CG B:ASP564 3.1 22.0 1.0
CD2 B:HIS529 3.1 22.1 1.0
OD2 B:ASP674 3.2 26.2 1.0
CE1 B:HIS529 3.3 22.4 1.0
OD1 B:ASP564 3.5 21.1 1.0
MG B:MG802 3.8 16.3 1.0
O B:HOH999 4.1 21.4 1.0
CD2 B:HIS525 4.1 23.9 1.0
O B:HOH939 4.1 31.3 1.0
CG B:HIS563 4.1 19.1 1.0
ND1 B:HIS563 4.2 18.7 1.0
CB B:ASP564 4.3 22.0 1.0
CG B:HIS529 4.3 21.5 1.0
ND1 B:HIS529 4.4 22.4 1.0
CB B:ASP674 4.4 25.2 1.0
NE2 B:HIS525 4.4 25.8 1.0
O B:HOH1028 4.6 45.8 1.0
O B:HOH932 4.6 13.9 1.0
CG2 B:VAL533 4.8 20.4 1.0
CA B:ASP674 4.8 25.4 1.0
O B:ASP674 4.9 24.0 1.0

Zinc binding site 3 out of 4 in 5ska

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

b:29.7
occ:1.00
 O C:HOH980 2.1 21.5 1.0
NE2 C:HIS563 2.1 23.3 1.0
OD1 C:ASP674 2.1 27.2 1.0
OD2 C:ASP564 2.2 25.8 1.0
NE2 C:HIS529 2.2 24.7 1.0
O C:HOH987 2.3 29.9 1.0
CG C:ASP674 3.0 25.2 1.0
CD2 C:HIS563 3.1 23.4 1.0
CD2 C:HIS529 3.1 23.4 1.0
CE1 C:HIS563 3.1 23.0 1.0
CG C:ASP564 3.2 23.4 1.0
CE1 C:HIS529 3.2 25.6 1.0
OD2 C:ASP674 3.3 26.9 1.0
OD1 C:ASP564 3.6 23.3 1.0
MG C:MG802 3.8 26.9 1.0
CD2 C:HIS525 4.1 30.3 1.0
CG C:HIS563 4.2 22.3 1.0
ND1 C:HIS563 4.2 21.6 1.0
O C:HOH1024 4.2 23.3 1.0
CG C:HIS529 4.3 24.9 1.0
ND1 C:HIS529 4.3 23.0 1.0
CB C:ASP564 4.4 21.9 1.0
CB C:ASP674 4.4 27.0 1.0
O C:HOH930 4.4 23.9 1.0
NE2 C:HIS525 4.4 32.6 1.0
CG2 C:VAL533 4.7 22.8 1.0
CA C:ASP674 4.8 26.4 1.0
O C:ASP674 4.9 28.4 1.0
O C:HOH970 5.0 20.3 1.0

Zinc binding site 4 out of 4 in 5ska

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

b:35.9
occ:1.00
 NE2 D:HIS563 2.1 27.8 1.0
O D:HOH977 2.1 30.4 1.0
NE2 D:HIS529 2.1 34.2 1.0
O D:HOH923 2.1 24.6 1.0
OD1 D:ASP674 2.2 36.3 1.0
OD2 D:ASP564 2.2 38.5 1.0
CD2 D:HIS563 3.0 28.5 1.0
CG D:ASP674 3.1 34.9 1.0
CG D:ASP564 3.1 30.9 1.0
CD2 D:HIS529 3.1 34.3 1.0
CE1 D:HIS529 3.1 35.0 1.0
CE1 D:HIS563 3.2 30.1 1.0
OD2 D:ASP674 3.3 38.9 1.0
OD1 D:ASP564 3.6 29.4 1.0
O D:HOH932 3.7 52.5 1.0
MG D:MG802 3.9 34.6 1.0
O D:HOH988 4.1 34.1 1.0
CG D:HIS563 4.1 27.5 1.0
CD2 D:HIS525 4.2 36.5 1.0
ND1 D:HIS563 4.2 27.5 1.0
CB D:ASP564 4.2 31.2 1.0
ND1 D:HIS529 4.2 33.6 1.0
CG D:HIS529 4.3 32.7 1.0
CB D:ASP674 4.5 34.0 1.0
O D:HOH938 4.5 26.4 1.0
NE2 D:HIS525 4.7 39.5 1.0
CG2 D:VAL533 4.7 35.7 1.0
O D:ASP674 4.7 33.8 1.0
CA D:ASP674 4.9 33.6 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 06:13:57 2024

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