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Magnesium in PDB 5siz: Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide, PDB code: 5siz was solved by C.Joseph, J.Benz, A.Flohr, M.Koerner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.42 / 2.10
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 134.973, 134.973, 234.456, 90, 90, 120
R / Rfree (%) 17.7 / 22.3

Other elements in 5siz:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide (pdb code 5siz). 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 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide, PDB code: 5siz:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5siz

Go back to Magnesium Binding Sites List in 5siz
Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide


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 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:27.9
occ:1.00
 O A:HOH963 2.0 26.8 1.0
OD1 A:ASP564 2.0 28.2 1.0
O A:HOH1014 2.1 29.5 1.0
O A:HOH949 2.1 24.3 1.0
O A:HOH937 2.2 29.7 1.0
O A:HOH966 2.2 24.1 1.0
CG A:ASP564 3.0 28.0 1.0
OD2 A:ASP564 3.4 26.7 1.0
ZN A:ZN801 3.7 33.1 1.0
O A:HOH995 3.9 46.0 1.0
OE2 A:GLU592 4.0 35.6 1.0
O A:HOH1001 4.0 30.1 1.0
NE2 A:HIS595 4.1 26.1 1.0
OG1 A:THR633 4.2 28.4 1.0
O A:HOH985 4.3 29.4 1.0
CD2 A:HIS563 4.3 27.0 1.0
CD2 A:HIS595 4.3 27.0 1.0
CD2 A:HIS567 4.3 30.6 1.0
O A:HIS563 4.4 29.9 1.0
CB A:ASP564 4.4 25.9 1.0
O A:THR633 4.4 31.1 1.0
NE2 A:HIS567 4.5 29.7 1.0
OD2 A:ASP674 4.5 30.2 1.0
NE2 A:HIS563 4.6 28.2 1.0
CD2 A:HIS525 4.7 34.1 1.0
NE2 A:HIS525 4.7 29.8 1.0
CB A:THR633 4.7 27.6 1.0
CA A:ASP564 4.7 29.1 1.0
CG A:GLU592 4.8 27.7 1.0
CD A:GLU592 4.8 30.1 1.0

Magnesium binding site 2 out of 4 in 5siz

Go back to Magnesium Binding Sites List in 5siz
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide


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 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:25.5
occ:1.00
 O B:HOH952 1.9 27.5 1.0
O B:HOH972 1.9 23.6 1.0
O B:HOH929 2.0 24.6 1.0
OD1 B:ASP564 2.1 26.5 1.0
O B:HOH997 2.1 23.2 1.0
O B:HOH990 2.1 22.1 1.0
CG B:ASP564 3.1 25.6 1.0
OD2 B:ASP564 3.4 25.2 1.0
ZN B:ZN801 3.6 32.6 1.0
O B:HOH1013 3.8 37.8 1.0
O B:HOH994 3.9 36.7 1.0
OE2 B:GLU592 4.1 31.7 1.0
NE2 B:HIS595 4.1 26.0 1.0
CD2 B:HIS563 4.1 27.9 1.0
OG1 B:THR633 4.2 26.3 1.0
O B:HOH966 4.3 27.4 1.0
CD2 B:HIS595 4.4 28.9 1.0
CD2 B:HIS567 4.4 27.9 1.0
O B:HIS563 4.4 30.3 1.0
OD2 B:ASP674 4.4 26.1 1.0
CB B:ASP564 4.4 25.0 1.0
NE2 B:HIS563 4.5 26.5 1.0
NE2 B:HIS567 4.5 27.1 1.0
O B:THR633 4.5 28.3 1.0
CD2 B:HIS525 4.6 28.6 1.0
CB B:THR633 4.6 25.5 1.0
NE2 B:HIS525 4.7 28.8 1.0
CA B:ASP564 4.7 27.4 1.0
CG B:GLU592 4.8 29.7 1.0
CD B:GLU592 4.8 29.5 1.0

Magnesium binding site 3 out of 4 in 5siz

Go back to Magnesium Binding Sites List in 5siz
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide


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 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:28.0
occ:1.00
 O C:HOH984 2.0 26.4 1.0
O C:HOH969 2.0 26.4 1.0
OD1 C:ASP564 2.0 26.3 1.0
O C:HOH927 2.0 26.6 1.0
O C:HOH995 2.1 28.7 1.0
O C:HOH932 2.2 22.9 1.0
CG C:ASP564 3.1 27.4 1.0
OD2 C:ASP564 3.4 27.1 1.0
ZN C:ZN801 3.7 34.0 1.0
O C:HOH1011 3.8 40.2 1.0
OE2 C:GLU592 3.9 29.2 1.0
O C:HOH993 4.1 32.7 1.0
NE2 C:HIS595 4.1 28.9 1.0
CD2 C:HIS567 4.1 27.9 1.0
O C:HOH938 4.2 26.8 1.0
OG1 C:THR633 4.3 30.2 1.0
CD2 C:HIS563 4.3 26.0 1.0
NE2 C:HIS567 4.3 29.1 1.0
O C:HIS563 4.4 28.9 1.0
CD2 C:HIS595 4.4 28.0 1.0
OD2 C:ASP674 4.4 33.7 1.0
CB C:ASP564 4.4 24.6 1.0
O C:THR633 4.5 31.7 1.0
NE2 C:HIS525 4.6 32.6 1.0
CD2 C:HIS525 4.6 32.1 1.0
CB C:THR633 4.7 28.3 1.0
CG C:GLU592 4.8 27.6 1.0
CD C:GLU592 4.8 30.3 1.0
NE2 C:HIS563 4.8 30.3 1.0
CA C:ASP564 4.8 27.2 1.0

Magnesium binding site 4 out of 4 in 5siz

Go back to Magnesium Binding Sites List in 5siz
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide


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 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:35.0
occ:1.00
 O D:HOH950 2.0 22.9 1.0
O D:HOH978 2.1 30.0 1.0
O D:HOH937 2.1 27.3 1.0
O D:HOH932 2.1 34.3 1.0
O D:HOH907 2.1 27.0 1.0
OD1 D:ASP564 2.2 34.8 1.0
CG D:ASP564 3.1 32.7 1.0
OD2 D:ASP564 3.5 37.8 1.0
ZN D:ZN801 3.7 39.3 1.0
O D:HOH960 3.8 33.5 1.0
O D:HOH952 3.9 36.5 1.0
OE2 D:GLU592 4.0 32.3 1.0
NE2 D:HIS595 4.1 35.6 1.0
CD2 D:HIS567 4.2 38.7 1.0
OG1 D:THR633 4.3 30.4 1.0
CD2 D:HIS595 4.4 34.8 1.0
OD2 D:ASP674 4.4 35.9 1.0
CD2 D:HIS563 4.4 27.4 1.0
NE2 D:HIS567 4.4 34.9 1.0
CD2 D:HIS525 4.5 37.8 1.0
O D:THR633 4.5 38.5 1.0
O D:HIS563 4.5 30.7 1.0
NE2 D:HIS525 4.5 42.6 1.0
CB D:ASP564 4.5 34.6 1.0
CB D:THR633 4.7 31.5 1.0
CG D:GLU592 4.8 36.5 1.0
CD D:GLU592 4.8 37.6 1.0
NE2 D:HIS563 4.8 25.3 1.0
CA D:ASP564 4.9 31.0 1.0
O D:HOH971 4.9 39.8 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 04:16:20 2024

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