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Magnesium in PDB 5shx: Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-Pyrrolidin-1-Ylquinoxaline

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-Pyrrolidin-1-Ylquinoxaline

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-Pyrrolidin-1-Ylquinoxaline:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-Pyrrolidin-1-Ylquinoxaline, PDB code: 5shx was solved by C.Joseph, J.Benz, A.Flohr, R.Canesso, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.49 / 2.16
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.19, 135.19, 235.666, 90, 90, 120
R / Rfree (%) 19.5 / 24.4

Other elements in 5shx:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-Pyrrolidin-1-Ylquinoxaline 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-Pyrrolidin-1-Ylquinoxaline (pdb code 5shx). 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-Pyrrolidin-1-Ylquinoxaline, PDB code: 5shx:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5shx

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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-Pyrrolidin-1-Ylquinoxaline


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-Pyrrolidin-1-Ylquinoxaline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:26.1
occ:1.00
 O A:HOH1001 2.0 27.4 1.0
OD1 A:ASP564 2.0 25.8 1.0
O A:HOH938 2.0 22.8 1.0
O A:HOH962 2.0 20.9 1.0
O A:HOH945 2.1 24.6 1.0
O A:HOH929 2.2 28.9 1.0
CG A:ASP564 3.0 25.1 1.0
OD2 A:ASP564 3.4 27.7 1.0
O A:HOH965 3.8 34.0 1.0
ZN A:ZN801 3.8 32.0 1.0
OE2 A:GLU592 4.0 32.8 1.0
NE2 A:HIS595 4.0 29.8 1.0
CD2 A:HIS567 4.2 33.2 1.0
O A:HOH970 4.2 36.6 1.0
CB A:ASP564 4.3 25.3 1.0
CD2 A:HIS563 4.4 25.7 1.0
OG1 A:THR633 4.4 33.1 1.0
NE2 A:HIS567 4.4 30.9 1.0
CD2 A:HIS595 4.4 29.2 1.0
O A:HIS563 4.5 32.8 1.0
OD2 A:ASP674 4.6 33.7 1.0
NE2 A:HIS525 4.6 30.2 1.0
CD2 A:HIS525 4.6 31.1 1.0
O A:THR633 4.7 31.1 1.0
CA A:ASP564 4.7 27.5 1.0
NE2 A:HIS563 4.8 26.2 1.0
CB A:THR633 4.9 29.2 1.0
CD A:GLU592 4.9 34.0 1.0
CG A:GLU592 5.0 31.1 1.0

Magnesium binding site 2 out of 4 in 5shx

Go back to Magnesium Binding Sites List in 5shx
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-Pyrrolidin-1-Ylquinoxaline


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-Pyrrolidin-1-Ylquinoxaline within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:30.2
occ:1.00
 O B:HOH934 1.9 19.3 1.0
O B:HOH910 2.0 23.5 1.0
OD1 B:ASP564 2.0 25.9 1.0
O B:HOH979 2.0 22.0 1.0
O B:HOH921 2.0 28.0 1.0
O B:HOH1004 2.0 21.6 1.0
CG B:ASP564 3.0 27.1 1.0
OD2 B:ASP564 3.4 32.3 1.0
ZN B:ZN801 3.8 30.8 1.0
OE2 B:GLU592 3.9 31.9 1.0
O B:HOH984 4.0 27.6 1.0
NE2 B:HIS595 4.1 27.5 1.0
O B:HOH954 4.2 27.5 1.0
OG1 B:THR633 4.2 26.9 1.0
CD2 B:HIS563 4.2 28.4 1.0
OD2 B:ASP674 4.3 25.7 1.0
CD2 B:HIS567 4.3 27.4 1.0
O B:HIS563 4.3 26.5 1.0
NE2 B:HIS567 4.4 26.6 1.0
CD2 B:HIS595 4.4 30.4 1.0
O B:THR633 4.4 29.9 1.0
CB B:ASP564 4.4 24.6 1.0
NE2 B:HIS563 4.6 28.2 1.0
CB B:THR633 4.6 26.9 1.0
CD2 B:HIS525 4.7 33.4 1.0
NE2 B:HIS525 4.7 32.0 1.0
CD B:GLU592 4.8 30.8 1.0
CA B:ASP564 4.8 25.3 1.0
CG B:GLU592 4.9 31.1 1.0

Magnesium binding site 3 out of 4 in 5shx

Go back to Magnesium Binding Sites List in 5shx
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-Pyrrolidin-1-Ylquinoxaline


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-Pyrrolidin-1-Ylquinoxaline within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:29.4
occ:1.00
 O C:HOH969 2.0 29.6 1.0
OD1 C:ASP564 2.0 28.4 1.0
O C:HOH967 2.0 28.1 1.0
O C:HOH953 2.1 26.1 1.0
O C:HOH938 2.1 22.7 1.0
O C:HOH1004 2.1 26.8 1.0
CG C:ASP564 3.1 30.7 1.0
O C:HOH995 3.5 55.3 1.0
OD2 C:ASP564 3.5 32.6 1.0
ZN C:ZN801 3.8 35.8 1.0
O C:HOH963 4.0 29.6 1.0
OE2 C:GLU592 4.0 35.3 1.0
NE2 C:HIS595 4.1 34.8 1.0
CD2 C:HIS563 4.2 27.3 1.0
CD2 C:HIS567 4.2 30.0 1.0
NE2 C:HIS567 4.4 29.2 1.0
OG1 C:THR633 4.4 30.1 1.0
O C:HOH950 4.4 31.9 1.0
CD2 C:HIS595 4.4 34.3 1.0
O C:HIS563 4.4 27.7 1.0
OD2 C:ASP674 4.4 33.3 1.0
CB C:ASP564 4.4 29.2 1.0
O C:THR633 4.6 31.1 1.0
NE2 C:HIS563 4.6 28.8 1.0
CD2 C:HIS525 4.6 36.3 1.0
NE2 C:HIS525 4.7 36.9 1.0
CB C:THR633 4.7 30.6 1.0
CA C:ASP564 4.8 31.0 1.0
CG C:GLU592 4.8 31.2 1.0
CD C:GLU592 4.9 33.0 1.0

Magnesium binding site 4 out of 4 in 5shx

Go back to Magnesium Binding Sites List in 5shx
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-Pyrrolidin-1-Ylquinoxaline


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-Pyrrolidin-1-Ylquinoxaline within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:36.3
occ:1.00
 O D:HOH927 1.8 29.4 1.0
O D:HOH966 2.1 35.7 1.0
O D:HOH939 2.1 31.1 1.0
O D:HOH917 2.1 31.2 1.0
OD1 D:ASP564 2.2 38.1 1.0
O D:HOH961 2.2 37.8 1.0
CG D:ASP564 3.1 35.8 1.0
OD2 D:ASP564 3.4 43.4 1.0
ZN D:ZN801 3.6 43.4 1.0
O D:HOH955 3.6 35.4 1.0
CD2 D:HIS563 4.2 35.3 1.0
OE2 D:GLU592 4.2 41.8 1.0
OD2 D:ASP674 4.2 45.4 1.0
NE2 D:HIS595 4.2 40.6 1.0
OG1 D:THR633 4.2 41.4 1.0
CD2 D:HIS567 4.3 44.3 1.0
O D:HIS563 4.4 38.2 1.0
O D:HOH970 4.4 37.0 1.0
NE2 D:HIS567 4.4 41.6 1.0
CD2 D:HIS595 4.4 41.9 1.0
CB D:ASP564 4.4 37.4 1.0
CD2 D:HIS525 4.5 43.6 1.0
O D:THR633 4.5 41.5 1.0
NE2 D:HIS563 4.6 34.0 1.0
NE2 D:HIS525 4.6 42.8 1.0
CB D:THR633 4.6 40.3 1.0
CA D:ASP564 4.8 37.3 1.0
OD1 D:ASP674 5.0 46.7 1.0
CG D:ASP674 5.0 44.0 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 04:04:12 2024

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