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Magnesium 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
Zinc (Zn) 4 atoms

Magnesium Binding Sites:

The binding sites of Magnesium 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 Magnesium atom.
In total 4 binding sites of Magnesium 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 Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5sh9

Go back to Magnesium Binding Sites List in 5sh9
Magnesium 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 Magnesium with other atoms in the Mg 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:Mg802

b:28.6
occ:1.00
 O A:HOH967 2.0 28.1 1.0
O A:HOH991 2.0 24.9 1.0
OD1 A:ASP564 2.0 27.7 1.0
O A:HOH919 2.1 26.1 1.0
O A:HOH935 2.1 26.7 1.0
O A:HOH918 2.1 25.6 1.0
CG A:ASP564 3.1 28.6 1.0
OD2 A:ASP564 3.4 28.7 1.0
O A:HOH942 3.7 40.1 1.0
ZN A:ZN801 3.8 32.7 1.0
OE2 A:GLU592 4.0 32.8 1.0
NE2 A:HIS595 4.0 30.8 1.0
O A:HOH978 4.1 31.0 1.0
OG1 A:THR633 4.2 31.7 1.0
O A:HIS563 4.3 28.9 1.0
CD2 A:HIS563 4.4 26.0 1.0
O A:THR633 4.4 30.9 1.0
CD2 A:HIS567 4.4 29.8 1.0
CD2 A:HIS595 4.4 27.3 1.0
CB A:ASP564 4.4 30.1 1.0
OD2 A:ASP674 4.5 33.9 1.0
CD2 A:HIS525 4.6 33.9 1.0
NE2 A:HIS525 4.6 33.0 1.0
NE2 A:HIS567 4.6 28.0 1.0
CB A:THR633 4.6 31.5 1.0
NE2 A:HIS563 4.7 26.8 1.0
CA A:ASP564 4.8 29.5 1.0
CG A:GLU592 4.8 29.8 1.0
CD A:GLU592 4.9 31.1 1.0

Magnesium binding site 2 out of 4 in 5sh9

Go back to Magnesium Binding Sites List in 5sh9
Magnesium 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 Magnesium with other atoms in the Mg 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:Mg802

b:25.8
occ:1.00
 O B:HOH936 2.0 23.6 1.0
O B:HOH943 2.0 23.7 1.0
OD1 B:ASP564 2.1 27.6 1.0
O B:HOH961 2.1 23.1 1.0
O B:HOH988 2.1 26.8 1.0
O B:HOH926 2.1 27.8 1.0
CG B:ASP564 3.1 27.0 1.0
OD2 B:ASP564 3.5 25.3 1.0
ZN B:ZN801 3.8 31.3 1.0
O B:HOH925 3.9 43.7 1.0
OE2 B:GLU592 4.0 32.4 1.0
NE2 B:HIS595 4.0 29.9 1.0
OG1 B:THR633 4.2 26.7 1.0
O B:HOH952 4.2 30.9 1.0
O B:HIS563 4.2 28.2 1.0
CD2 B:HIS563 4.3 25.6 1.0
CD2 B:HIS595 4.3 30.2 1.0
CD2 B:HIS567 4.3 29.5 1.0
OD2 B:ASP674 4.4 32.3 1.0
CB B:ASP564 4.5 24.3 1.0
NE2 B:HIS567 4.5 29.0 1.0
CD2 B:HIS525 4.5 26.4 1.0
O B:THR633 4.5 26.3 1.0
NE2 B:HIS563 4.6 25.1 1.0
NE2 B:HIS525 4.6 31.4 1.0
CB B:THR633 4.6 26.7 1.0
CA B:ASP564 4.7 26.3 1.0
CG B:GLU592 4.8 30.2 1.0
CD B:GLU592 4.8 31.9 1.0

Magnesium binding site 3 out of 4 in 5sh9

Go back to Magnesium Binding Sites List in 5sh9
Magnesium 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 Magnesium with other atoms in the Mg 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:Mg802

b:29.2
occ:1.00
 O C:HOH919 2.0 24.9 1.0
OD1 C:ASP564 2.0 28.7 1.0
O C:HOH921 2.1 28.5 1.0
O C:HOH970 2.1 27.5 1.0
O C:HOH928 2.1 25.1 1.0
O C:HOH973 2.2 27.8 1.0
CG C:ASP564 3.1 27.7 1.0
OD2 C:ASP564 3.4 28.7 1.0
ZN C:ZN801 3.7 33.3 1.0
O C:HOH967 3.8 46.3 1.0
OE2 C:GLU592 4.0 28.6 1.0
NE2 C:HIS595 4.1 31.3 1.0
OG1 C:THR633 4.2 28.2 1.0
CD2 C:HIS563 4.3 25.1 1.0
O C:HOH954 4.3 29.2 1.0
CD2 C:HIS567 4.3 27.9 1.0
OD2 C:ASP674 4.3 29.6 1.0
O C:HIS563 4.4 27.1 1.0
O C:THR633 4.4 33.7 1.0
CB C:ASP564 4.4 26.8 1.0
NE2 C:HIS567 4.5 26.5 1.0
CD2 C:HIS595 4.5 29.7 1.0
CD2 C:HIS525 4.5 32.3 1.0
CB C:THR633 4.6 27.6 1.0
NE2 C:HIS525 4.6 37.1 1.0
NE2 C:HIS563 4.7 27.7 1.0
CA C:ASP564 4.9 27.1 1.0
CG C:GLU592 4.9 29.7 1.0
CD C:GLU592 4.9 30.5 1.0

Magnesium binding site 4 out of 4 in 5sh9

Go back to Magnesium Binding Sites List in 5sh9
Magnesium 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 Magnesium with other atoms in the Mg 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:Mg802

b:36.3
occ:1.00
 O D:HOH936 2.0 30.8 1.0
O D:HOH930 2.1 31.8 1.0
O D:HOH937 2.1 35.7 1.0
OD1 D:ASP564 2.1 37.5 1.0
O D:HOH913 2.1 33.9 1.0
O D:HOH907 2.2 36.2 1.0
CG D:ASP564 3.2 35.9 1.0
OD2 D:ASP564 3.6 39.2 1.0
O D:HOH916 3.7 47.9 1.0
ZN D:ZN801 3.8 41.0 1.0
OE2 D:GLU592 4.0 44.4 1.0
NE2 D:HIS595 4.1 37.5 1.0
O D:HOH944 4.2 47.0 1.0
OG1 D:THR633 4.2 37.0 1.0
CD2 D:HIS567 4.4 36.0 1.0
CD2 D:HIS563 4.4 35.1 1.0
OD2 D:ASP674 4.4 39.9 1.0
O D:HIS563 4.4 35.2 1.0
CD2 D:HIS595 4.4 38.6 1.0
CB D:ASP564 4.5 37.6 1.0
CD2 D:HIS525 4.5 39.5 1.0
O D:THR633 4.6 44.7 1.0
NE2 D:HIS525 4.6 47.4 1.0
NE2 D:HIS567 4.7 36.0 1.0
CB D:THR633 4.7 38.8 1.0
NE2 D:HIS563 4.8 31.2 1.0
CD D:GLU592 4.9 43.2 1.0
CA D:ASP564 4.9 35.1 1.0
CG D:GLU592 4.9 45.7 1.0
O D:HOH955 4.9 44.9 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 Sep 30 03:57:23 2024

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