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Zinc in PDB 5sj7: Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(5- Methyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfanyl]-6H-Imidazo[4,5- G][1,3]Benzothiazole

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(5- Methyl-4-Propan-2-Yloxypyridin-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-[(5- Methyl-4-Propan-2-Yloxypyridin-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-[(5- Methyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfanyl]-6H-Imidazo[4,5- G][1,3]Benzothiazole, PDB code: 5sj7 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) 43.59 / 2.14
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.531, 135.531, 235.222, 90, 90, 120
R / Rfree (%) 19.6 / 21.9

Other elements in 5sj7:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(5- Methyl-4-Propan-2-Yloxypyridin-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-[(5- Methyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfanyl]-6H-Imidazo[4,5- G][1,3]Benzothiazole (pdb code 5sj7). 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-[(5- Methyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfanyl]-6H-Imidazo[4,5- G][1,3]Benzothiazole, PDB code: 5sj7:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5sj7

Go back to Zinc Binding Sites List in 5sj7
Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(5- Methyl-4-Propan-2-Yloxypyridin-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-[(5- Methyl-4-Propan-2-Yloxypyridin-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:33.9
occ:1.00
 OD2 A:ASP564 2.0 30.6 1.0
O A:HOH996 2.0 44.9 1.0
NE2 A:HIS563 2.1 31.0 1.0
NE2 A:HIS529 2.1 29.7 1.0
O A:HOH921 2.2 31.1 1.0
OD1 A:ASP674 2.2 32.8 1.0
CD2 A:HIS563 3.0 29.6 1.0
CD2 A:HIS529 3.0 31.4 1.0
CE1 A:HIS563 3.0 31.4 1.0
CG A:ASP564 3.0 28.0 1.0
CG A:ASP674 3.1 33.0 1.0
CE1 A:HIS529 3.2 30.1 1.0
OD2 A:ASP674 3.3 38.7 1.0
OD1 A:ASP564 3.5 27.0 1.0
MG A:MG802 3.8 28.9 1.0
O A:HOH1010 4.1 28.0 1.0
CD2 A:HIS525 4.1 32.7 1.0
ND1 A:HIS563 4.1 30.1 1.0
CG A:HIS563 4.1 29.8 1.0
CG A:HIS529 4.2 30.3 1.0
ND1 A:HIS529 4.2 29.9 1.0
CB A:ASP564 4.3 27.1 1.0
O A:HOH944 4.3 43.5 1.0
NE2 A:HIS525 4.4 31.9 1.0
CB A:ASP674 4.4 33.6 1.0
O A:HOH914 4.5 27.9 1.0
O A:HOH1024 4.7 55.1 1.0
CG2 A:VAL533 4.7 26.3 1.0
O A:ASP674 4.8 31.8 1.0
CA A:ASP674 4.9 31.3 1.0

Zinc binding site 2 out of 4 in 5sj7

Go back to Zinc Binding Sites List in 5sj7
Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(5- Methyl-4-Propan-2-Yloxypyridin-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-[(5- Methyl-4-Propan-2-Yloxypyridin-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:32.8
occ:1.00
 O B:HOH929 2.0 28.2 1.0
NE2 B:HIS563 2.0 27.9 1.0
NE2 B:HIS529 2.1 30.2 1.0
OD1 B:ASP674 2.2 26.6 1.0
OD2 B:ASP564 2.2 29.0 1.0
O B:HOH989 2.2 38.3 1.0
CD2 B:HIS529 3.0 29.1 1.0
CE1 B:HIS563 3.0 29.8 1.0
CG B:ASP674 3.0 29.0 1.0
CD2 B:HIS563 3.0 29.1 1.0
CG B:ASP564 3.1 28.3 1.0
CE1 B:HIS529 3.2 32.0 1.0
OD2 B:ASP674 3.2 30.5 1.0
OD1 B:ASP564 3.5 31.1 1.0
MG B:MG802 3.9 28.1 1.0
O B:HOH998 4.0 28.0 1.0
O B:HOH967 4.0 36.8 1.0
CD2 B:HIS525 4.1 32.1 1.0
ND1 B:HIS563 4.1 28.0 1.0
CG B:HIS563 4.2 29.7 1.0
CG B:HIS529 4.2 29.8 1.0
ND1 B:HIS529 4.2 32.6 1.0
CB B:ASP564 4.3 27.8 1.0
NE2 B:HIS525 4.4 29.2 1.0
CB B:ASP674 4.4 28.5 1.0
O B:HOH1023 4.5 58.8 1.0
O B:HOH907 4.5 26.6 1.0
CG2 B:VAL533 4.6 30.4 1.0
CA B:ASP674 4.9 29.2 1.0
O B:ASP674 4.9 28.6 1.0

Zinc binding site 3 out of 4 in 5sj7

Go back to Zinc Binding Sites List in 5sj7
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(5- Methyl-4-Propan-2-Yloxypyridin-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-[(5- Methyl-4-Propan-2-Yloxypyridin-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:38.4
occ:1.00
 O C:HOH966 1.9 33.5 1.0
NE2 C:HIS529 2.1 30.4 1.0
NE2 C:HIS563 2.1 30.8 1.0
OD2 C:ASP564 2.1 28.8 1.0
OD1 C:ASP674 2.2 31.0 1.0
O C:HOH999 2.2 45.5 1.0
CD2 C:HIS529 3.0 30.1 1.0
CD2 C:HIS563 3.0 29.6 1.0
CE1 C:HIS529 3.1 31.1 1.0
CE1 C:HIS563 3.1 32.1 1.0
CG C:ASP674 3.1 34.9 1.0
CG C:ASP564 3.1 28.9 1.0
OD2 C:ASP674 3.4 41.4 1.0
OD1 C:ASP564 3.6 28.0 1.0
MG C:MG802 3.8 33.2 1.0
CD2 C:HIS525 4.1 37.2 1.0
O C:HOH1017 4.1 31.7 1.0
O C:HOH1005 4.2 45.7 1.0
CG C:HIS529 4.2 29.9 1.0
CG C:HIS563 4.2 30.3 1.0
ND1 C:HIS529 4.2 30.5 1.0
ND1 C:HIS563 4.2 31.4 1.0
CB C:ASP564 4.3 29.0 1.0
CB C:ASP674 4.5 34.1 1.0
NE2 C:HIS525 4.5 36.3 1.0
O C:HOH933 4.6 30.9 1.0
CG2 C:VAL533 4.7 28.4 1.0
O C:HOH1025 4.8 54.2 1.0
CA C:ASP674 4.8 32.8 1.0

Zinc binding site 4 out of 4 in 5sj7

Go back to Zinc Binding Sites List in 5sj7
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(5- Methyl-4-Propan-2-Yloxypyridin-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-[(5- Methyl-4-Propan-2-Yloxypyridin-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:40.8
occ:1.00
 O D:HOH914 2.0 30.9 1.0
NE2 D:HIS563 2.0 30.1 1.0
OD2 D:ASP564 2.1 42.0 1.0
NE2 D:HIS529 2.2 39.2 1.0
O D:HOH947 2.2 42.6 1.0
OD1 D:ASP674 2.2 38.9 1.0
CD2 D:HIS563 2.9 33.9 1.0
CG D:ASP564 3.1 37.1 1.0
CG D:ASP674 3.1 39.3 1.0
CE1 D:HIS563 3.1 33.6 1.0
CD2 D:HIS529 3.1 44.4 1.0
CE1 D:HIS529 3.2 41.4 1.0
OD2 D:ASP674 3.3 40.8 1.0
OD1 D:ASP564 3.6 37.1 1.0
MG D:MG802 3.8 39.1 1.0
O D:HOH930 4.0 49.8 1.0
CG D:HIS563 4.1 33.0 1.0
ND1 D:HIS563 4.1 34.0 1.0
CB D:ASP564 4.2 38.0 1.0
O D:HOH976 4.2 35.1 1.0
CD2 D:HIS525 4.2 36.6 1.0
CG D:HIS529 4.3 39.5 1.0
ND1 D:HIS529 4.3 37.8 1.0
O D:HOH937 4.5 36.9 1.0
CB D:ASP674 4.5 39.0 1.0
NE2 D:HIS525 4.6 39.0 1.0
CG2 D:VAL533 4.8 35.0 1.0
CA D:ASP674 4.9 36.8 1.0
O D:ASP674 4.9 39.1 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 05:57:21 2024

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