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

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

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[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 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine, PDB code: 5sha 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) 43.32 / 2.24
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 134.647, 134.647, 235.144, 90, 90, 120
R / Rfree (%) 16.9 / 22.5

Other elements in 5sha:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine also contains other interesting chemical elements:

Fluorine (F) 8 atoms
Magnesium (Mg) 4 atoms

Zinc Binding Sites:

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

Zinc binding site 1 out of 4 in 5sha

Go back to Zinc Binding Sites List in 5sha
Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[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 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:37.7
occ:1.00
 OD2 A:ASP564 2.1 36.7 1.0
NE2 A:HIS563 2.1 29.0 1.0
OD1 A:ASP674 2.1 38.5 1.0
NE2 A:HIS529 2.1 33.4 1.0
O A:HOH961 2.2 32.0 1.0
O A:HOH958 2.5 38.4 1.0
CD2 A:HIS563 3.0 34.8 1.0
CG A:ASP674 3.1 36.0 1.0
CG A:ASP564 3.1 35.1 1.0
CE1 A:HIS529 3.1 31.1 1.0
CD2 A:HIS529 3.1 31.2 1.0
CE1 A:HIS563 3.1 36.0 1.0
OD2 A:ASP674 3.4 41.5 1.0
OD1 A:ASP564 3.6 35.6 1.0
MG A:MG802 3.8 32.6 1.0
CD2 A:HIS525 4.1 42.8 1.0
CG A:HIS563 4.2 32.6 1.0
ND1 A:HIS563 4.2 32.1 1.0
O A:HOH982 4.2 30.1 1.0
ND1 A:HIS529 4.2 31.4 1.0
CG A:HIS529 4.3 30.9 1.0
CB A:ASP564 4.3 32.0 1.0
O A:HOH955 4.3 37.9 1.0
CB A:ASP674 4.4 34.4 1.0
NE2 A:HIS525 4.4 36.4 1.0
O A:HOH906 4.6 25.3 1.0
CG2 A:VAL533 4.7 29.9 1.0
CA A:ASP674 4.8 29.8 1.0
O A:ASP674 4.9 31.3 1.0

Zinc binding site 2 out of 4 in 5sha

Go back to Zinc Binding Sites List in 5sha
Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[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 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:36.9
occ:1.00
 NE2 B:HIS529 2.0 29.1 1.0
O B:HOH957 2.1 25.9 1.0
NE2 B:HIS563 2.1 32.4 1.0
OD2 B:ASP564 2.2 32.9 1.0
OD1 B:ASP674 2.2 34.5 1.0
O B:HOH930 2.7 41.5 1.0
CD2 B:HIS563 3.0 30.8 1.0
CD2 B:HIS529 3.0 29.7 1.0
CE1 B:HIS529 3.1 30.5 1.0
CG B:ASP674 3.1 34.8 1.0
CE1 B:HIS563 3.1 33.1 1.0
CG B:ASP564 3.2 29.7 1.0
OD2 B:ASP674 3.3 36.8 1.0
OD1 B:ASP564 3.6 33.0 1.0
MG B:MG802 3.8 28.7 1.0
CD2 B:HIS525 4.0 35.2 1.0
O B:HOH980 4.1 28.9 1.0
CG B:HIS563 4.2 32.4 1.0
ND1 B:HIS529 4.2 28.8 1.0
CG B:HIS529 4.2 26.4 1.0
ND1 B:HIS563 4.2 30.7 1.0
O B:HOH953 4.3 34.5 1.0
CB B:ASP564 4.4 31.4 1.0
CB B:ASP674 4.4 32.9 1.0
NE2 B:HIS525 4.5 34.9 1.0
O B:HOH931 4.6 31.3 1.0
CG2 B:VAL533 4.7 31.0 1.0
CA B:ASP674 4.8 29.2 1.0
O B:ASP674 4.8 30.4 1.0

Zinc binding site 3 out of 4 in 5sha

Go back to Zinc Binding Sites List in 5sha
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[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 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:37.9
occ:1.00
 OD2 C:ASP564 2.1 30.8 1.0
NE2 C:HIS529 2.1 33.7 1.0
O C:HOH947 2.1 24.4 1.0
NE2 C:HIS563 2.2 33.4 1.0
OD1 C:ASP674 2.3 32.5 1.0
CD2 C:HIS563 3.0 32.0 1.0
CG C:ASP674 3.1 29.8 1.0
CD2 C:HIS529 3.1 33.1 1.0
CG C:ASP564 3.1 32.6 1.0
CE1 C:HIS529 3.2 32.5 1.0
OD2 C:ASP674 3.2 30.2 1.0
CE1 C:HIS563 3.3 30.7 1.0
OD1 C:ASP564 3.6 32.3 1.0
MG C:MG802 3.8 33.0 1.0
CD2 C:HIS525 4.1 36.8 1.0
CG C:HIS529 4.2 30.8 1.0
CG C:HIS563 4.2 33.1 1.0
ND1 C:HIS529 4.2 31.9 1.0
O C:HOH966 4.3 28.6 1.0
ND1 C:HIS563 4.3 30.2 1.0
CB C:ASP564 4.3 29.4 1.0
NE2 C:HIS525 4.4 37.7 1.0
O C:HOH937 4.4 29.7 1.0
CB C:ASP674 4.5 34.5 1.0
O C:HOH949 4.6 50.5 1.0
CG2 C:VAL533 4.8 34.2 1.0
CA C:ASP674 4.9 32.6 1.0
O C:ASP674 5.0 34.6 1.0

Zinc binding site 4 out of 4 in 5sha

Go back to Zinc Binding Sites List in 5sha
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[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 2-[2- [5-[3-(Difluoromethyl)Pyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3- Yl]Ethyl]-5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:48.5
occ:1.00
 O D:HOH928 2.0 33.9 1.0
NE2 D:HIS563 2.1 36.4 1.0
OD2 D:ASP564 2.2 49.8 1.0
NE2 D:HIS529 2.2 42.6 1.0
OD1 D:ASP674 2.3 44.8 1.0
O D:HOH913 2.6 49.4 1.0
CD2 D:HIS563 3.0 37.0 1.0
CG D:ASP674 3.1 43.5 1.0
CD2 D:HIS529 3.1 44.3 1.0
CE1 D:HIS563 3.2 43.4 1.0
CG D:ASP564 3.2 42.7 1.0
CE1 D:HIS529 3.2 45.2 1.0
OD2 D:ASP674 3.3 52.3 1.0
OD1 D:ASP564 3.7 46.6 1.0
MG D:MG802 3.8 47.4 1.0
CD2 D:HIS525 4.0 53.8 1.0
O D:HOH943 4.1 47.1 1.0
CG D:HIS563 4.2 39.1 1.0
ND1 D:HIS563 4.2 36.6 1.0
CG D:HIS529 4.3 39.9 1.0
ND1 D:HIS529 4.3 44.1 1.0
CB D:ASP564 4.4 44.1 1.0
NE2 D:HIS525 4.4 54.5 1.0
CB D:ASP674 4.5 46.2 1.0
O D:HOH908 4.6 49.5 1.0
CG2 D:VAL533 4.7 44.6 1.0
O D:ASP674 4.8 49.8 1.0
CA D:ASP674 4.9 47.5 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 05:27:06 2024

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