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Magnesium in PDB 5sgs: Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline, PDB code: 5sgs was solved by C.Joseph, J.Benz, A.Flohr, K.Groebke-Zbinden, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.81 / 2.03
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.702, 135.702, 236.064, 90, 90, 120
R / Rfree (%) 17.7 / 22.5

Other elements in 5sgs:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline 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 2- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline (pdb code 5sgs). 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- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline, PDB code: 5sgs:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5sgs

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Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline


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- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:28.2
occ:1.00
 O A:HOH1007 1.9 28.6 1.0
OD1 A:ASP564 2.0 28.3 1.0
O A:HOH980 2.0 27.6 1.0
O A:HOH920 2.0 26.4 1.0
O A:HOH966 2.2 28.1 1.0
O A:HOH937 2.2 27.2 1.0
CG A:ASP564 3.0 30.7 1.0
OD2 A:ASP564 3.4 31.5 1.0
ZN A:ZN801 3.7 35.0 1.0
O A:HOH995 3.8 35.0 1.0
O A:HOH1009 3.9 51.2 1.0
OE2 A:GLU592 4.0 34.7 1.0
NE2 A:HIS595 4.1 28.5 1.0
OG1 A:THR633 4.2 29.4 1.0
O A:HIS563 4.3 30.4 1.0
CD2 A:HIS567 4.3 34.1 1.0
O A:HOH977 4.3 32.7 1.0
CB A:ASP564 4.4 28.4 1.0
CD2 A:HIS563 4.4 25.5 1.0
CD2 A:HIS595 4.4 26.4 1.0
O A:THR633 4.5 33.6 1.0
NE2 A:HIS567 4.6 30.0 1.0
CD2 A:HIS525 4.6 35.5 1.0
OD2 A:ASP674 4.6 36.5 1.0
NE2 A:HIS525 4.6 36.5 1.0
CB A:THR633 4.7 29.5 1.0
NE2 A:HIS563 4.7 26.9 1.0
CA A:ASP564 4.7 28.6 1.0
CG A:GLU592 4.8 32.5 1.0
CD A:GLU592 4.8 33.3 1.0

Magnesium binding site 2 out of 4 in 5sgs

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Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline


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- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:25.3
occ:1.00
 O B:HOH948 2.0 24.4 1.0
O B:HOH965 2.0 23.3 1.0
O B:HOH997 2.1 25.7 1.0
OD1 B:ASP564 2.1 27.4 1.0
O B:HOH983 2.1 26.4 1.0
O B:HOH927 2.1 26.3 1.0
CG B:ASP564 3.1 28.3 1.0
OD2 B:ASP564 3.4 28.8 1.0
ZN B:ZN801 3.7 33.8 1.0
O B:HOH1013 3.8 48.9 1.0
O B:HOH987 4.0 36.1 1.0
OE2 B:GLU592 4.1 31.6 1.0
NE2 B:HIS595 4.1 27.7 1.0
CD2 B:HIS563 4.2 25.9 1.0
O B:HOH975 4.3 30.7 1.0
CD2 B:HIS567 4.3 30.6 1.0
OG1 B:THR633 4.3 27.4 1.0
O B:HIS563 4.3 30.8 1.0
CD2 B:HIS595 4.4 28.9 1.0
OD2 B:ASP674 4.4 30.6 1.0
CB B:ASP564 4.4 27.2 1.0
NE2 B:HIS567 4.5 29.0 1.0
CD2 B:HIS525 4.5 30.7 1.0
O B:THR633 4.6 28.0 1.0
NE2 B:HIS563 4.6 26.7 1.0
NE2 B:HIS525 4.6 35.8 1.0
CB B:THR633 4.7 31.4 1.0
CA B:ASP564 4.8 27.5 1.0
CG B:GLU592 4.8 31.3 1.0
CD B:GLU592 4.9 30.4 1.0

Magnesium binding site 3 out of 4 in 5sgs

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Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline


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- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:30.6
occ:1.00
 OD1 C:ASP564 2.0 28.7 1.0
O C:HOH962 2.0 23.7 1.0
O C:HOH1017 2.1 30.3 1.0
O C:HOH972 2.1 26.1 1.0
O C:HOH953 2.1 26.1 1.0
O C:HOH929 2.1 28.2 1.0
CG C:ASP564 3.0 28.9 1.0
OD2 C:ASP564 3.3 28.5 1.0
ZN C:ZN801 3.7 34.6 1.0
O C:HOH1011 3.7 43.0 1.0
O C:HOH1007 3.9 39.3 1.0
OE2 C:GLU592 4.0 33.6 1.0
NE2 C:HIS595 4.1 30.1 1.0
O C:HOH1000 4.2 32.0 1.0
OG1 C:THR633 4.3 29.6 1.0
CD2 C:HIS567 4.3 30.6 1.0
CD2 C:HIS563 4.3 25.1 1.0
OD2 C:ASP674 4.4 33.5 1.0
CB C:ASP564 4.4 28.6 1.0
CD2 C:HIS595 4.4 29.2 1.0
O C:HIS563 4.4 27.8 1.0
NE2 C:HIS567 4.5 28.3 1.0
O C:THR633 4.5 33.3 1.0
CD2 C:HIS525 4.6 32.7 1.0
CB C:THR633 4.7 31.0 1.0
NE2 C:HIS525 4.7 35.3 1.0
NE2 C:HIS563 4.7 29.7 1.0
CA C:ASP564 4.8 29.3 1.0
CD C:GLU592 4.9 34.5 1.0
CG C:GLU592 4.9 31.4 1.0

Magnesium binding site 4 out of 4 in 5sgs

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Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline


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- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:41.4
occ:1.00
 O D:HOH944 2.0 33.9 1.0
O D:HOH918 2.1 32.9 1.0
O D:HOH905 2.1 34.8 1.0
O D:HOH958 2.1 36.8 1.0
OD1 D:ASP564 2.1 42.8 1.0
O D:HOH932 2.2 37.8 1.0
CG D:ASP564 3.2 37.7 1.0
OD2 D:ASP564 3.6 44.6 1.0
O D:HOH953 3.7 40.3 1.0
ZN D:ZN801 3.8 43.3 1.0
OE2 D:GLU592 4.0 40.8 1.0
NE2 D:HIS595 4.0 41.4 1.0
OG1 D:THR633 4.2 37.0 1.0
O D:HOH956 4.2 39.6 1.0
CD2 D:HIS595 4.3 40.2 1.0
CD2 D:HIS563 4.3 35.8 1.0
O D:HIS563 4.3 34.6 1.0
CD2 D:HIS567 4.4 41.7 1.0
OD2 D:ASP674 4.4 40.5 1.0
O D:THR633 4.5 44.4 1.0
CB D:ASP564 4.5 37.2 1.0
CD2 D:HIS525 4.6 41.8 1.0
CB D:THR633 4.6 39.7 1.0
NE2 D:HIS567 4.6 41.8 1.0
NE2 D:HIS525 4.7 45.0 1.0
NE2 D:HIS563 4.8 33.1 1.0
CA D:ASP564 4.8 37.4 1.0
CG D:GLU592 4.8 44.9 1.0
CD D:GLU592 4.9 45.1 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 03:49:31 2024

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