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Magnesium in PDB 5she: Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethylquinoxalin-6-Amine

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethylquinoxalin-6-Amine

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethylquinoxalin-6-Amine:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethylquinoxalin-6-Amine, PDB code: 5she was solved by C.Joseph, J.Benz, A.Flohr, Y.Kumagai, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.41 / 2.19
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 134.948, 134.948, 234.733, 90, 90, 120
R / Rfree (%) 18.7 / 24.2

Other elements in 5she:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethylquinoxalin-6-Amine 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 2,3- Dimethylquinoxalin-6-Amine (pdb code 5she). 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 2,3- Dimethylquinoxalin-6-Amine, PDB code: 5she:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5she

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Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethylquinoxalin-6-Amine


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 2,3- Dimethylquinoxalin-6-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:28.8
occ:1.00
 O A:HOH941 1.9 32.4 1.0
O A:HOH939 2.0 25.9 1.0
O A:HOH990 2.0 37.1 1.0
OD1 A:ASP564 2.1 33.2 1.0
O A:HOH957 2.1 29.2 1.0
O A:HOH938 2.2 32.2 1.0
CG A:ASP564 3.1 31.5 1.0
OD2 A:ASP564 3.5 34.4 1.0
ZN A:ZN801 3.7 35.3 1.0
O A:HOH972 4.0 32.7 1.0
OE2 A:GLU592 4.1 39.9 1.0
NE2 A:HIS595 4.1 28.9 1.0
CD2 A:HIS563 4.2 26.8 1.0
O A:HOH998 4.2 46.9 1.0
O A:HOH969 4.3 50.7 1.0
CD2 A:HIS567 4.3 37.9 1.0
OG1 A:THR633 4.3 36.8 1.0
CD2 A:HIS595 4.3 29.6 1.0
O A:HIS563 4.4 33.8 1.0
CB A:ASP564 4.5 30.8 1.0
NE2 A:HIS567 4.5 31.5 1.0
OD2 A:ASP674 4.5 42.2 1.0
NE2 A:HIS563 4.5 30.2 1.0
O A:THR633 4.5 39.1 1.0
NE2 A:HIS525 4.6 32.4 1.0
CB A:THR633 4.7 30.5 1.0
CD2 A:HIS525 4.7 30.1 1.0
CA A:ASP564 4.8 32.7 1.0
CG A:GLU592 4.8 31.4 1.0
CD A:GLU592 4.9 39.3 1.0

Magnesium binding site 2 out of 4 in 5she

Go back to Magnesium Binding Sites List in 5she
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethylquinoxalin-6-Amine


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 2,3- Dimethylquinoxalin-6-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:28.2
occ:1.00
 O B:HOH914 1.9 27.0 1.0
O B:HOH937 2.0 26.5 1.0
O B:HOH949 2.0 24.0 1.0
OD1 B:ASP564 2.0 28.1 1.0
O B:HOH976 2.1 28.0 1.0
O B:HOH942 2.2 25.2 1.0
CG B:ASP564 3.1 27.9 1.0
OD2 B:ASP564 3.5 29.3 1.0
ZN B:ZN801 3.8 35.3 1.0
OE2 B:GLU592 4.0 34.0 1.0
NE2 B:HIS595 4.1 31.9 1.0
O B:HOH971 4.1 30.9 1.0
CD2 B:HIS567 4.2 28.0 1.0
CD2 B:HIS563 4.3 29.2 1.0
OG1 B:THR633 4.3 31.5 1.0
NE2 B:HIS567 4.3 28.3 1.0
CD2 B:HIS595 4.3 35.9 1.0
O B:HIS563 4.3 27.1 1.0
O B:HOH983 4.4 37.6 1.0
CB B:ASP564 4.5 26.4 1.0
OD2 B:ASP674 4.5 31.9 1.0
O B:THR633 4.5 30.6 1.0
NE2 B:HIS563 4.6 30.4 1.0
CB B:THR633 4.7 33.0 1.0
NE2 B:HIS525 4.7 33.0 1.0
CD2 B:HIS525 4.7 31.3 1.0
CG B:GLU592 4.7 34.6 1.0
CA B:ASP564 4.8 27.6 1.0
CD B:GLU592 4.8 32.3 1.0

Magnesium binding site 3 out of 4 in 5she

Go back to Magnesium Binding Sites List in 5she
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethylquinoxalin-6-Amine


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 2,3- Dimethylquinoxalin-6-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:28.2
occ:1.00
 O C:HOH940 1.9 24.5 1.0
O C:HOH954 2.0 29.5 1.0
OD1 C:ASP564 2.0 29.4 1.0
O C:HOH992 2.1 30.4 1.0
O C:HOH942 2.2 27.5 1.0
O C:HOH948 2.2 26.7 1.0
CG C:ASP564 3.0 33.0 1.0
OD2 C:ASP564 3.3 31.9 1.0
ZN C:ZN801 3.8 36.5 1.0
NE2 C:HIS595 3.9 35.9 1.0
O C:HOH959 4.1 33.0 1.0
CD2 C:HIS563 4.1 30.5 1.0
CD2 C:HIS567 4.2 33.7 1.0
OE2 C:GLU592 4.2 34.3 1.0
OG1 C:THR633 4.2 31.2 1.0
O C:HOH960 4.2 35.1 1.0
O C:HIS563 4.3 29.3 1.0
CD2 C:HIS595 4.3 30.5 1.0
NE2 C:HIS567 4.4 32.3 1.0
CB C:ASP564 4.4 28.1 1.0
OD2 C:ASP674 4.4 31.7 1.0
NE2 C:HIS563 4.5 35.9 1.0
O C:THR633 4.6 34.2 1.0
CA C:ASP564 4.6 32.9 1.0
NE2 C:HIS525 4.6 41.0 1.0
CD2 C:HIS525 4.7 39.1 1.0
CB C:THR633 4.7 33.2 1.0
CG C:GLU592 4.8 30.7 1.0
CE1 C:HIS595 5.0 35.7 1.0
C C:HIS563 5.0 28.4 1.0
CD C:GLU592 5.0 37.5 1.0

Magnesium binding site 4 out of 4 in 5she

Go back to Magnesium Binding Sites List in 5she
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethylquinoxalin-6-Amine


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 2,3- Dimethylquinoxalin-6-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:39.7
occ:1.00
 OD1 D:ASP564 1.9 42.3 1.0
O D:HOH951 2.1 31.1 1.0
O D:HOH952 2.1 35.2 1.0
O D:HOH909 2.2 40.6 1.0
O D:HOH920 2.2 33.8 1.0
O D:HOH924 2.3 28.4 1.0
CG D:ASP564 2.9 39.3 1.0
OD2 D:ASP564 3.2 45.9 1.0
O D:HOH947 3.9 49.8 1.0
ZN D:ZN801 3.9 43.3 1.0
O D:HOH960 3.9 35.9 1.0
NE2 D:HIS595 4.0 42.2 1.0
CD2 D:HIS567 4.1 49.6 1.0
OE2 D:GLU592 4.2 44.0 1.0
CB D:ASP564 4.2 40.5 1.0
CD2 D:HIS595 4.3 45.7 1.0
NE2 D:HIS567 4.4 50.1 1.0
O D:HIS563 4.4 37.1 1.0
OG1 D:THR633 4.4 35.4 1.0
CD2 D:HIS525 4.5 46.7 1.0
CD2 D:HIS563 4.5 36.1 1.0
CA D:ASP564 4.6 36.0 1.0
NE2 D:HIS525 4.6 49.1 1.0
OD2 D:ASP674 4.6 40.9 1.0
O D:THR633 4.6 48.3 1.0
CG D:GLU592 4.9 47.5 1.0
NE2 D:HIS563 4.9 34.0 1.0
CD D:GLU592 4.9 43.0 1.0
CB D:THR633 4.9 37.3 1.0
CE1 D:HIS595 5.0 45.3 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 03:57:31 2024

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