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Zinc in PDB 5sg6: Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- [1,2,4]Triazolo[1,5-A]Pyrazine

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- [1,2,4]Triazolo[1,5-A]Pyrazine

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- [1,2,4]Triazolo[1,5-A]Pyrazine:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- [1,2,4]Triazolo[1,5-A]Pyrazine, PDB code: 5sg6 was solved by C.Joseph, J.Benz, A.Flohr, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.72 / 1.96
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.437, 135.437, 235.568, 90, 90, 120
R / Rfree (%) 17.8 / 21.9

Other elements in 5sg6:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- [1,2,4]Triazolo[1,5-A]Pyrazine 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 5,8- Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- [1,2,4]Triazolo[1,5-A]Pyrazine (pdb code 5sg6). 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 5,8- Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- [1,2,4]Triazolo[1,5-A]Pyrazine, PDB code: 5sg6:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5sg6

Go back to Zinc Binding Sites List in 5sg6
Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- [1,2,4]Triazolo[1,5-A]Pyrazine


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 5,8- Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- [1,2,4]Triazolo[1,5-A]Pyrazine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:33.9
occ:1.00
 O A:HOH980 2.1 28.4 1.0
O A:HOH998 2.1 40.7 1.0
NE2 A:HIS529 2.2 29.0 1.0
OD2 A:ASP564 2.2 30.8 1.0
OD1 A:ASP674 2.2 30.4 1.0
NE2 A:HIS563 2.3 28.1 1.0
CD2 A:HIS563 3.1 27.5 1.0
CG A:ASP564 3.1 28.4 1.0
CG A:ASP674 3.1 31.6 1.0
CE1 A:HIS529 3.1 28.1 1.0
CD2 A:HIS529 3.1 27.5 1.0
CE1 A:HIS563 3.3 30.8 1.0
OD2 A:ASP674 3.4 29.6 1.0
OD1 A:ASP564 3.5 26.9 1.0
MG A:MG802 3.7 28.5 1.0
CD2 A:HIS525 4.1 31.0 1.0
O A:HOH1013 4.1 25.2 1.0
CG A:HIS563 4.2 28.6 1.0
ND1 A:HIS529 4.3 25.3 1.0
CG A:HIS529 4.3 28.7 1.0
CB A:ASP564 4.3 26.7 1.0
ND1 A:HIS563 4.3 27.6 1.0
O A:HOH950 4.5 39.0 1.0
CB A:ASP674 4.5 27.5 1.0
NE2 A:HIS525 4.5 33.1 1.0
O A:HOH928 4.6 26.9 1.0
CG2 A:VAL533 4.7 27.4 1.0
CA A:ASP674 4.9 29.1 1.0
O A:ASP674 4.9 29.8 1.0

Zinc binding site 2 out of 4 in 5sg6

Go back to Zinc Binding Sites List in 5sg6
Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- [1,2,4]Triazolo[1,5-A]Pyrazine


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 5,8- Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- [1,2,4]Triazolo[1,5-A]Pyrazine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:31.9
occ:1.00
 O B:HOH951 2.1 23.6 1.0
NE2 B:HIS563 2.1 24.5 1.0
OD1 B:ASP674 2.2 28.0 1.0
OD2 B:ASP564 2.2 27.1 1.0
NE2 B:HIS529 2.2 25.1 1.0
O B:HOH913 2.4 42.2 1.0
CG B:ASP674 3.0 30.1 1.0
CD2 B:HIS563 3.1 25.9 1.0
CG B:ASP564 3.2 26.5 1.0
CE1 B:HIS563 3.2 24.9 1.0
CD2 B:HIS529 3.2 29.1 1.0
CE1 B:HIS529 3.2 27.2 1.0
OD2 B:ASP674 3.2 30.0 1.0
OD1 B:ASP564 3.6 29.0 1.0
MG B:MG802 3.8 25.8 1.0
CD2 B:HIS525 4.0 27.4 1.0
O B:HOH992 4.1 25.3 1.0
CG B:HIS563 4.2 28.2 1.0
ND1 B:HIS563 4.2 25.4 1.0
NE2 B:HIS525 4.3 31.9 1.0
ND1 B:HIS529 4.3 24.4 1.0
CG B:HIS529 4.3 25.2 1.0
O B:HOH934 4.4 49.9 1.0
CB B:ASP564 4.4 26.3 1.0
CB B:ASP674 4.4 26.6 1.0
O B:HOH936 4.6 27.4 1.0
CG2 B:VAL533 4.7 23.9 1.0
CA B:ASP674 4.8 25.3 1.0
O B:ASP674 4.9 26.3 1.0

Zinc binding site 3 out of 4 in 5sg6

Go back to Zinc Binding Sites List in 5sg6
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- [1,2,4]Triazolo[1,5-A]Pyrazine


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 5,8- Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- [1,2,4]Triazolo[1,5-A]Pyrazine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:33.7
occ:1.00
 O C:HOH930 2.0 24.1 1.0
NE2 C:HIS529 2.2 30.7 1.0
OD2 C:ASP564 2.2 27.4 1.0
NE2 C:HIS563 2.2 27.8 1.0
OD1 C:ASP674 2.2 28.2 1.0
O C:HOH975 2.4 40.5 1.0
CD2 C:HIS563 3.0 25.8 1.0
CD2 C:HIS529 3.0 29.4 1.0
CG C:ASP674 3.0 27.3 1.0
CG C:ASP564 3.1 28.3 1.0
OD2 C:ASP674 3.2 33.9 1.0
CE1 C:HIS529 3.2 33.4 1.0
CE1 C:HIS563 3.3 23.5 1.0
OD1 C:ASP564 3.6 26.4 1.0
MG C:MG802 3.7 28.5 1.0
CD2 C:HIS525 4.0 29.2 1.0
O C:HOH1007 4.1 26.4 1.0
CG C:HIS563 4.2 26.3 1.0
CG C:HIS529 4.2 28.1 1.0
ND1 C:HIS529 4.3 28.3 1.0
ND1 C:HIS563 4.3 29.0 1.0
CB C:ASP564 4.3 24.6 1.0
CB C:ASP674 4.4 28.3 1.0
NE2 C:HIS525 4.4 33.7 1.0
O C:HOH998 4.5 44.6 1.0
O C:HOH937 4.5 27.2 1.0
CG2 C:VAL533 4.8 28.4 1.0
CA C:ASP674 4.8 30.6 1.0
O C:ASP674 5.0 29.3 1.0

Zinc binding site 4 out of 4 in 5sg6

Go back to Zinc Binding Sites List in 5sg6
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- [1,2,4]Triazolo[1,5-A]Pyrazine


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 5,8- Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- [1,2,4]Triazolo[1,5-A]Pyrazine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:40.8
occ:1.00
 O D:HOH935 1.9 30.6 1.0
NE2 D:HIS563 2.1 29.9 1.0
NE2 D:HIS529 2.1 37.2 1.0
O D:HOH945 2.2 40.6 1.0
OD2 D:ASP564 2.2 40.7 1.0
OD1 D:ASP674 2.3 39.6 1.0
CD2 D:HIS563 3.0 35.6 1.0
CD2 D:HIS529 3.1 43.7 1.0
CG D:ASP564 3.1 34.8 1.0
CG D:ASP674 3.1 36.9 1.0
CE1 D:HIS529 3.2 38.7 1.0
CE1 D:HIS563 3.2 35.9 1.0
OD2 D:ASP674 3.4 39.8 1.0
OD1 D:ASP564 3.6 37.7 1.0
MG D:MG802 3.7 38.5 1.0
CD2 D:HIS525 4.1 39.5 1.0
O D:HOH959 4.2 33.7 1.0
CG D:HIS563 4.2 31.3 1.0
ND1 D:HIS529 4.3 40.1 1.0
CG D:HIS529 4.3 34.7 1.0
ND1 D:HIS563 4.3 33.2 1.0
CB D:ASP564 4.3 34.7 1.0
O D:HOH960 4.5 53.0 1.0
CB D:ASP674 4.5 37.3 1.0
NE2 D:HIS525 4.5 47.1 1.0
O D:HOH910 4.6 40.6 1.0
CG2 D:VAL533 4.7 43.3 1.0
O D:ASP674 4.9 37.2 1.0
CA D:ASP674 4.9 36.0 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 05:08:14 2024

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