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Zinc in PDB 5sj1: Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-6H-Imidazo[4, 5-G][1,3]Benzothiazole

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

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-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-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-6H-Imidazo[4, 5-G][1,3]Benzothiazole, PDB code: 5sj1 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) 43.44 / 2.16
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.04, 135.04, 235.14, 90, 90, 120
R / Rfree (%) 19.2 / 23.6

Other elements in 5sj1:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-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-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-6H-Imidazo[4, 5-G][1,3]Benzothiazole (pdb code 5sj1). 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-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-6H-Imidazo[4, 5-G][1,3]Benzothiazole, PDB code: 5sj1:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5sj1

Go back to Zinc Binding Sites List in 5sj1
Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-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-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-6H-Imidazo[4, 5-G][1,3]Benzothiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:24.5
occ:1.00
 NE2 A:HIS563 2.0 19.3 1.0
NE2 A:HIS529 2.1 23.2 1.0
OD2 A:ASP564 2.2 21.0 1.0
OD1 A:ASP674 2.2 25.0 1.0
O A:HOH946 2.2 17.6 1.0
O A:HOH1001 2.5 29.1 1.0
CD2 A:HIS563 2.9 19.2 1.0
CG A:ASP674 3.0 23.4 1.0
CD2 A:HIS529 3.1 22.4 1.0
CG A:ASP564 3.1 18.9 1.0
CE1 A:HIS563 3.1 19.9 1.0
CE1 A:HIS529 3.1 21.5 1.0
OD2 A:ASP674 3.2 26.5 1.0
OD1 A:ASP564 3.6 18.2 1.0
MG A:MG802 3.8 18.9 1.0
O A:HOH1010 4.0 17.5 1.0
CG A:HIS563 4.1 19.1 1.0
CD2 A:HIS525 4.2 24.3 1.0
ND1 A:HIS563 4.2 18.2 1.0
O A:HOH950 4.2 32.1 1.0
ND1 A:HIS529 4.2 20.3 1.0
CG A:HIS529 4.2 21.3 1.0
CB A:ASP564 4.3 19.0 1.0
CB A:ASP674 4.4 21.7 1.0
NE2 A:HIS525 4.5 24.4 1.0
O A:HOH912 4.6 16.3 1.0
CG2 A:VAL533 4.7 20.2 1.0
O A:ASP674 4.8 20.4 1.0
CA A:ASP674 4.9 21.0 1.0

Zinc binding site 2 out of 4 in 5sj1

Go back to Zinc Binding Sites List in 5sj1
Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-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-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-6H-Imidazo[4, 5-G][1,3]Benzothiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:25.0
occ:1.00
 NE2 B:HIS563 2.1 16.7 1.0
O B:HOH940 2.1 11.9 1.0
NE2 B:HIS529 2.1 18.4 1.0
OD2 B:ASP564 2.1 18.6 1.0
OD1 B:ASP674 2.2 22.1 1.0
O B:HOH986 2.5 27.3 1.0
CD2 B:HIS529 3.0 19.7 1.0
CG B:ASP674 3.0 21.9 1.0
CD2 B:HIS563 3.0 17.2 1.0
CG B:ASP564 3.1 17.1 1.0
CE1 B:HIS563 3.1 16.2 1.0
CE1 B:HIS529 3.2 19.3 1.0
OD2 B:ASP674 3.2 23.2 1.0
OD1 B:ASP564 3.5 16.5 1.0
MG B:MG802 3.9 18.1 1.0
O B:HOH1025 4.0 18.9 1.0
O B:HOH994 4.1 33.9 1.0
CD2 B:HIS525 4.2 21.8 1.0
ND1 B:HIS563 4.2 15.7 1.0
CG B:HIS563 4.2 16.6 1.0
CG B:HIS529 4.2 19.5 1.0
ND1 B:HIS529 4.3 19.5 1.0
CB B:ASP564 4.3 16.7 1.0
O B:HOH1035 4.4 57.0 1.0
CB B:ASP674 4.4 22.0 1.0
NE2 B:HIS525 4.5 21.8 1.0
O B:HOH944 4.5 16.6 1.0
CG2 B:VAL533 4.7 19.7 1.0
CA B:ASP674 4.8 21.3 1.0
O B:ASP674 4.9 20.0 1.0

Zinc binding site 3 out of 4 in 5sj1

Go back to Zinc Binding Sites List in 5sj1
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-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-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-6H-Imidazo[4, 5-G][1,3]Benzothiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:25.9
occ:1.00
 O C:HOH970 2.0 19.7 1.0
NE2 C:HIS563 2.1 17.0 1.0
OD1 C:ASP674 2.1 21.8 1.0
OD2 C:ASP564 2.2 22.9 1.0
NE2 C:HIS529 2.2 20.3 1.0
O C:HOH1004 2.5 35.1 1.0
CD2 C:HIS563 3.0 17.0 1.0
CG C:ASP674 3.0 22.7 1.0
CD2 C:HIS529 3.1 19.9 1.0
CG C:ASP564 3.2 20.9 1.0
CE1 C:HIS529 3.2 20.7 1.0
CE1 C:HIS563 3.2 17.7 1.0
OD2 C:ASP674 3.3 25.6 1.0
OD1 C:ASP564 3.7 20.0 1.0
MG C:MG802 3.8 22.7 1.0
O C:HOH1024 4.1 18.3 1.0
CG C:HIS563 4.2 17.3 1.0
CD2 C:HIS525 4.2 24.6 1.0
O C:HOH1037 4.2 44.4 1.0
CG C:HIS529 4.2 20.9 1.0
ND1 C:HIS563 4.3 17.3 1.0
ND1 C:HIS529 4.3 19.8 1.0
CB C:ASP564 4.3 20.5 1.0
CB C:ASP674 4.4 23.5 1.0
O C:HOH1031 4.5 50.2 1.0
NE2 C:HIS525 4.5 25.8 1.0
O C:HOH940 4.6 21.8 1.0
CG2 C:VAL533 4.7 20.6 1.0
CA C:ASP674 4.8 23.8 1.0
O C:ASP674 5.0 24.4 1.0

Zinc binding site 4 out of 4 in 5sj1

Go back to Zinc Binding Sites List in 5sj1
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-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-[(3, 5-Dimethyl-4-Propan-2-Yloxypyridin-2-Yl)Methylsulfinyl]-6H-Imidazo[4, 5-G][1,3]Benzothiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:35.4
occ:1.00
 O D:HOH916 2.1 19.9 1.0
NE2 D:HIS563 2.1 25.5 1.0
OD2 D:ASP564 2.1 33.9 1.0
NE2 D:HIS529 2.2 34.6 1.0
OD1 D:ASP674 2.2 33.8 1.0
O D:HOH958 2.3 33.1 1.0
CD2 D:HIS563 3.0 26.6 1.0
CG D:ASP674 3.0 31.8 1.0
CD2 D:HIS529 3.1 34.8 1.0
CG D:ASP564 3.1 28.6 1.0
CE1 D:HIS563 3.2 27.4 1.0
OD2 D:ASP674 3.2 34.7 1.0
CE1 D:HIS529 3.3 33.5 1.0
OD1 D:ASP564 3.7 29.6 1.0
MG D:MG802 3.9 29.6 1.0
O D:HOH922 4.0 41.0 1.0
O D:HOH976 4.1 33.1 1.0
CD2 D:HIS525 4.1 31.9 1.0
CG D:HIS563 4.2 26.2 1.0
ND1 D:HIS563 4.2 26.5 1.0
CB D:ASP564 4.2 29.4 1.0
CG D:HIS529 4.3 34.2 1.0
ND1 D:HIS529 4.3 32.8 1.0
O D:HOH940 4.4 24.7 1.0
CB D:ASP674 4.4 31.7 1.0
NE2 D:HIS525 4.6 31.6 1.0
CG2 D:VAL533 4.6 34.3 1.0
O D:ASP674 4.8 34.7 1.0
CA D:ASP674 4.8 30.8 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 05:53:47 2024

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