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Zinc in PDB 5sh9: Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[(3R)-3-Fluoropyrrolidin-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-[(3R)-3-Fluoropyrrolidin-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-[(3R)-3-Fluoropyrrolidin-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-[(3R)-3-Fluoropyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3-Yl]Ethyl]- 5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine, PDB code: 5sh9 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) 43.58 / 2.06
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.479, 135.479, 236.023, 90, 90, 120
R / Rfree (%) 17.2 / 22.3

Other elements in 5sh9:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[(3R)-3-Fluoropyrrolidin-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) 4 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-[(3R)-3-Fluoropyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3-Yl]Ethyl]- 5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine (pdb code 5sh9). 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-[(3R)-3-Fluoropyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3-Yl]Ethyl]- 5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine, PDB code: 5sh9:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5sh9

Go back to Zinc Binding Sites List in 5sh9
Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[(3R)-3-Fluoropyrrolidin-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-[(3R)-3-Fluoropyrrolidin-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:32.7
occ:1.00
 OD2 A:ASP564 2.1 28.7 1.0
NE2 A:HIS529 2.1 32.1 1.0
O A:HOH967 2.2 28.1 1.0
NE2 A:HIS563 2.2 26.8 1.0
OD1 A:ASP674 2.3 31.4 1.0
O A:HOH942 2.3 40.1 1.0
CD2 A:HIS563 3.0 26.0 1.0
CG A:ASP564 3.1 28.6 1.0
CD2 A:HIS529 3.1 27.8 1.0
CG A:ASP674 3.1 31.3 1.0
CE1 A:HIS529 3.2 29.4 1.0
CE1 A:HIS563 3.3 31.7 1.0
OD2 A:ASP674 3.3 33.9 1.0
OD1 A:ASP564 3.6 27.7 1.0
MG A:MG802 3.8 28.6 1.0
CD2 A:HIS525 4.0 33.9 1.0
O A:HOH991 4.2 24.9 1.0
CG A:HIS563 4.2 26.0 1.0
CG A:HIS529 4.2 28.1 1.0
CB A:ASP564 4.3 30.1 1.0
ND1 A:HIS529 4.3 25.8 1.0
ND1 A:HIS563 4.3 27.3 1.0
NE2 A:HIS525 4.3 33.0 1.0
CB A:ASP674 4.5 27.5 1.0
O A:HOH977 4.5 38.5 1.0
O A:HOH919 4.6 26.1 1.0
CG2 A:VAL533 4.7 26.2 1.0
CA A:ASP674 4.9 27.0 1.0
O A:ASP674 4.9 29.3 1.0

Zinc binding site 2 out of 4 in 5sh9

Go back to Zinc Binding Sites List in 5sh9
Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[(3R)-3-Fluoropyrrolidin-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-[(3R)-3-Fluoropyrrolidin-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:31.3
occ:1.00
 NE2 B:HIS563 2.1 25.1 1.0
O B:HOH936 2.2 23.6 1.0
NE2 B:HIS529 2.2 23.2 1.0
OD2 B:ASP564 2.2 25.3 1.0
OD1 B:ASP674 2.2 30.1 1.0
O B:HOH925 2.6 43.7 1.0
CD2 B:HIS563 3.0 25.6 1.0
CG B:ASP674 3.1 31.7 1.0
CG B:ASP564 3.2 27.0 1.0
CD2 B:HIS529 3.2 25.1 1.0
CE1 B:HIS563 3.2 26.8 1.0
CE1 B:HIS529 3.2 26.9 1.0
OD2 B:ASP674 3.2 32.3 1.0
OD1 B:ASP564 3.6 27.6 1.0
MG B:MG802 3.8 25.8 1.0
CD2 B:HIS525 4.0 26.4 1.0
O B:HOH988 4.1 26.8 1.0
CG B:HIS563 4.2 24.1 1.0
ND1 B:HIS563 4.3 25.5 1.0
ND1 B:HIS529 4.3 21.9 1.0
CG B:HIS529 4.3 25.0 1.0
NE2 B:HIS525 4.3 31.4 1.0
CB B:ASP564 4.3 24.3 1.0
CB B:ASP674 4.4 29.1 1.0
O B:HOH942 4.4 42.7 1.0
CG2 B:VAL533 4.7 22.6 1.0
O B:HOH926 4.7 27.8 1.0
CA B:ASP674 4.8 25.5 1.0
O B:ASP674 5.0 27.6 1.0

Zinc binding site 3 out of 4 in 5sh9

Go back to Zinc Binding Sites List in 5sh9
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[(3R)-3-Fluoropyrrolidin-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-[(3R)-3-Fluoropyrrolidin-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:33.3
occ:1.00
 O C:HOH919 2.1 24.9 1.0
OD2 C:ASP564 2.2 28.7 1.0
NE2 C:HIS529 2.2 27.3 1.0
NE2 C:HIS563 2.2 27.7 1.0
OD1 C:ASP674 2.3 25.7 1.0
O C:HOH967 2.5 46.3 1.0
CD2 C:HIS563 3.1 25.1 1.0
CD2 C:HIS529 3.1 28.6 1.0
CG C:ASP674 3.1 28.6 1.0
CG C:ASP564 3.1 27.7 1.0
OD2 C:ASP674 3.2 29.6 1.0
CE1 C:HIS529 3.3 30.2 1.0
CE1 C:HIS563 3.3 30.0 1.0
OD1 C:ASP564 3.6 28.7 1.0
MG C:MG802 3.7 29.2 1.0
CD2 C:HIS525 4.0 32.3 1.0
O C:HOH973 4.2 27.8 1.0
CG C:HIS563 4.2 26.0 1.0
CG C:HIS529 4.3 28.1 1.0
CB C:ASP564 4.3 26.8 1.0
ND1 C:HIS529 4.3 25.6 1.0
ND1 C:HIS563 4.4 27.0 1.0
NE2 C:HIS525 4.4 37.1 1.0
O C:HOH999 4.5 39.3 1.0
CB C:ASP674 4.5 28.8 1.0
O C:HOH921 4.6 28.5 1.0
CG2 C:VAL533 4.7 26.9 1.0
CA C:ASP674 4.9 29.1 1.0

Zinc binding site 4 out of 4 in 5sh9

Go back to Zinc Binding Sites List in 5sh9
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[(3R)-3-Fluoropyrrolidin-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-[(3R)-3-Fluoropyrrolidin-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:41.0
occ:1.00
 O D:HOH936 2.1 30.8 1.0
NE2 D:HIS563 2.1 31.2 1.0
NE2 D:HIS529 2.2 37.3 1.0
OD2 D:ASP564 2.2 39.2 1.0
OD1 D:ASP674 2.3 36.8 1.0
O D:HOH916 2.3 47.9 1.0
CD2 D:HIS563 2.9 35.1 1.0
CD2 D:HIS529 3.1 39.7 1.0
CG D:ASP564 3.1 35.9 1.0
CG D:ASP674 3.2 36.6 1.0
CE1 D:HIS529 3.2 37.6 1.0
CE1 D:HIS563 3.3 34.0 1.0
OD2 D:ASP674 3.4 39.9 1.0
OD1 D:ASP564 3.6 37.5 1.0
MG D:MG802 3.8 36.3 1.0
O D:HOH937 4.1 35.7 1.0
CD2 D:HIS525 4.1 39.5 1.0
CG D:HIS563 4.1 30.9 1.0
CG D:HIS529 4.3 34.5 1.0
ND1 D:HIS529 4.3 36.5 1.0
ND1 D:HIS563 4.3 33.7 1.0
CB D:ASP564 4.3 37.6 1.0
O D:HOH914 4.5 45.5 1.0
NE2 D:HIS525 4.5 47.4 1.0
CB D:ASP674 4.5 36.6 1.0
O D:HOH913 4.6 33.9 1.0
CG2 D:VAL533 4.7 42.5 1.0
O D:ASP674 4.9 36.7 1.0
CA D:ASP674 4.9 36.9 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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