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Zinc in PDB 5sht: Crystal Structure of Human Phosphodiesterase 10 in Complex with 8- Chloro-5,7-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3- Yl)Ethyl]-[1,2,4]Triazolo[1,5-C]Pyrimidine

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 8- Chloro-5,7-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3- Yl)Ethyl]-[1,2,4]Triazolo[1,5-C]Pyrimidine

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 8- Chloro-5,7-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3- Yl)Ethyl]-[1,2,4]Triazolo[1,5-C]Pyrimidine:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 8- Chloro-5,7-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3- Yl)Ethyl]-[1,2,4]Triazolo[1,5-C]Pyrimidine, PDB code: 5sht was solved by C.Joseph, J.Benz, A.Flohr, C.Lerner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.57 / 2.27
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.319, 135.319, 235.594, 90, 90, 120
R / Rfree (%) 17.7 / 22.8

Other elements in 5sht:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 8- Chloro-5,7-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3- Yl)Ethyl]-[1,2,4]Triazolo[1,5-C]Pyrimidine also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms
Chlorine (Cl) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 8- Chloro-5,7-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3- Yl)Ethyl]-[1,2,4]Triazolo[1,5-C]Pyrimidine (pdb code 5sht). 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 8- Chloro-5,7-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3- Yl)Ethyl]-[1,2,4]Triazolo[1,5-C]Pyrimidine, PDB code: 5sht:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5sht

Go back to Zinc Binding Sites List in 5sht
Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 8- Chloro-5,7-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3- Yl)Ethyl]-[1,2,4]Triazolo[1,5-C]Pyrimidine


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 8- Chloro-5,7-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3- Yl)Ethyl]-[1,2,4]Triazolo[1,5-C]Pyrimidine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:43.3
occ:1.00
 O A:HOH942 2.1 37.9 1.0
NE2 A:HIS563 2.1 32.6 1.0
OD2 A:ASP564 2.1 41.9 1.0
NE2 A:HIS529 2.2 36.9 1.0
OD1 A:ASP674 2.2 43.9 1.0
O A:HOH912 2.5 44.5 1.0
CD2 A:HIS563 3.0 35.5 1.0
CG A:ASP674 3.0 42.2 1.0
CD2 A:HIS529 3.1 36.5 1.0
CE1 A:HIS563 3.1 35.0 1.0
CG A:ASP564 3.1 40.3 1.0
CE1 A:HIS529 3.2 37.4 1.0
OD2 A:ASP674 3.3 45.6 1.0
OD1 A:ASP564 3.6 38.6 1.0
MG A:MG802 3.7 38.0 1.0
CD2 A:HIS525 4.1 42.7 1.0
O A:HOH961 4.1 32.6 1.0
CG A:HIS563 4.2 33.8 1.0
ND1 A:HIS563 4.2 34.1 1.0
ND1 A:HIS529 4.3 37.6 1.0
CG A:HIS529 4.3 34.3 1.0
CB A:ASP564 4.3 36.8 1.0
CB A:ASP674 4.4 38.5 1.0
NE2 A:HIS525 4.4 43.2 1.0
O A:HOH907 4.6 27.7 1.0
CG2 A:VAL533 4.7 34.3 1.0
CA A:ASP674 4.9 39.1 1.0
O A:ASP674 4.9 38.0 1.0

Zinc binding site 2 out of 4 in 5sht

Go back to Zinc Binding Sites List in 5sht
Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 8- Chloro-5,7-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3- Yl)Ethyl]-[1,2,4]Triazolo[1,5-C]Pyrimidine


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 8- Chloro-5,7-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3- Yl)Ethyl]-[1,2,4]Triazolo[1,5-C]Pyrimidine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:40.6
occ:1.00
 NE2 B:HIS563 2.0 35.3 1.0
O B:HOH949 2.1 28.7 1.0
OD2 B:ASP564 2.1 40.4 1.0
OD1 B:ASP674 2.2 38.3 1.0
NE2 B:HIS529 2.2 33.4 1.0
O B:HOH939 2.6 47.8 1.0
CD2 B:HIS563 3.0 36.8 1.0
CE1 B:HIS563 3.0 33.8 1.0
CG B:ASP674 3.1 32.7 1.0
CD2 B:HIS529 3.1 35.5 1.0
CG B:ASP564 3.2 35.9 1.0
CE1 B:HIS529 3.2 34.4 1.0
OD2 B:ASP674 3.3 38.4 1.0
OD1 B:ASP564 3.6 35.9 1.0
MG B:MG802 3.8 33.7 1.0
O B:HOH959 4.0 28.9 1.0
CD2 B:HIS525 4.1 37.7 1.0
ND1 B:HIS563 4.1 32.6 1.0
CG B:HIS563 4.1 33.8 1.0
CG B:HIS529 4.3 36.2 1.0
ND1 B:HIS529 4.3 35.4 1.0
CB B:ASP564 4.4 35.0 1.0
CB B:ASP674 4.4 33.3 1.0
O B:HOH942 4.5 55.2 1.0
NE2 B:HIS525 4.5 38.1 1.0
O B:HOH931 4.7 36.2 1.0
CG2 B:VAL533 4.7 31.2 1.0
CA B:ASP674 4.8 31.0 1.0
O B:ASP674 4.8 38.1 1.0

Zinc binding site 3 out of 4 in 5sht

Go back to Zinc Binding Sites List in 5sht
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 8- Chloro-5,7-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3- Yl)Ethyl]-[1,2,4]Triazolo[1,5-C]Pyrimidine


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 8- Chloro-5,7-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3- Yl)Ethyl]-[1,2,4]Triazolo[1,5-C]Pyrimidine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:42.1
occ:1.00
 O C:HOH924 2.0 28.6 1.0
OD2 C:ASP564 2.1 38.1 1.0
NE2 C:HIS529 2.1 38.1 1.0
NE2 C:HIS563 2.2 29.1 1.0
OD1 C:ASP674 2.3 38.8 1.0
O C:HOH958 2.4 47.5 1.0
CG C:ASP674 3.1 34.2 1.0
CE1 C:HIS529 3.1 37.2 1.0
CD2 C:HIS563 3.1 29.8 1.0
CG C:ASP564 3.1 36.8 1.0
CD2 C:HIS529 3.1 37.4 1.0
OD2 C:ASP674 3.2 34.3 1.0
CE1 C:HIS563 3.3 32.0 1.0
OD1 C:ASP564 3.6 34.7 1.0
MG C:MG802 3.7 33.2 1.0
CD2 C:HIS525 4.1 42.1 1.0
O C:HOH955 4.2 32.9 1.0
ND1 C:HIS529 4.2 38.5 1.0
CG C:HIS529 4.3 34.6 1.0
CG C:HIS563 4.3 31.4 1.0
CB C:ASP564 4.3 34.6 1.0
NE2 C:HIS525 4.3 43.3 1.0
ND1 C:HIS563 4.4 31.1 1.0
CB C:ASP674 4.5 36.6 1.0
O C:HOH936 4.5 34.5 1.0
O C:HOH972 4.5 48.3 1.0
CG2 C:VAL533 4.8 35.4 1.0
CA C:ASP674 4.9 37.5 1.0
O C:ASP674 5.0 40.1 1.0

Zinc binding site 4 out of 4 in 5sht

Go back to Zinc Binding Sites List in 5sht
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 8- Chloro-5,7-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3- Yl)Ethyl]-[1,2,4]Triazolo[1,5-C]Pyrimidine


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 8- Chloro-5,7-Dimethyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3- Yl)Ethyl]-[1,2,4]Triazolo[1,5-C]Pyrimidine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:60.5
occ:1.00
 O D:HOH916 2.2 39.8 1.0
NE2 D:HIS563 2.2 49.2 1.0
OD2 D:ASP564 2.2 63.2 1.0
NE2 D:HIS529 2.3 51.5 1.0
OD1 D:ASP674 2.3 64.8 1.0
O D:HOH903 2.4 49.6 1.0
CD2 D:HIS563 3.1 49.5 1.0
CG D:ASP674 3.2 53.5 1.0
CD2 D:HIS529 3.2 54.5 1.0
CE1 D:HIS563 3.2 49.0 1.0
CG D:ASP564 3.2 54.8 1.0
CE1 D:HIS529 3.3 50.0 1.0
OD2 D:ASP674 3.4 60.8 1.0
OD1 D:ASP564 3.8 54.2 1.0
MG D:MG802 3.9 52.8 1.0
CD2 D:HIS525 4.0 59.1 1.0
O D:HOH920 4.2 47.5 1.0
CG D:HIS563 4.2 52.0 1.0
ND1 D:HIS563 4.3 44.2 1.0
NE2 D:HIS525 4.3 60.3 1.0
CG D:HIS529 4.4 51.4 1.0
CB D:ASP564 4.4 52.0 1.0
ND1 D:HIS529 4.4 52.7 1.0
CB D:ASP674 4.5 57.4 1.0
O D:HOH902 4.6 48.2 1.0
CG2 D:VAL533 4.7 54.9 1.0
O D:ASP674 4.8 63.6 1.0
CA D:ASP674 4.9 57.7 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 05:35:35 2024

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