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Magnesium in PDB 5sj6: Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-(2- Chloroquinazolin-4-Yl)Morpholine

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-(2- Chloroquinazolin-4-Yl)Morpholine

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-(2- Chloroquinazolin-4-Yl)Morpholine:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-(2- Chloroquinazolin-4-Yl)Morpholine, PDB code: 5sj6 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) 43.51 / 2.15
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 134.57, 134.57, 234.494, 90, 90, 120
R / Rfree (%) 18.2 / 23.5

Other elements in 5sj6:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-(2- Chloroquinazolin-4-Yl)Morpholine also contains other interesting chemical elements:

Chlorine (Cl) 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 4-(2- Chloroquinazolin-4-Yl)Morpholine (pdb code 5sj6). 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 4-(2- Chloroquinazolin-4-Yl)Morpholine, PDB code: 5sj6:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5sj6

Go back to Magnesium Binding Sites List in 5sj6
Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-(2- Chloroquinazolin-4-Yl)Morpholine


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 4-(2- Chloroquinazolin-4-Yl)Morpholine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:30.8
occ:1.00
 O A:HOH999 1.9 32.7 1.0
O A:HOH966 2.0 32.9 1.0
O A:HOH930 2.0 23.4 1.0
OD1 A:ASP564 2.1 32.8 1.0
O A:HOH950 2.2 26.5 1.0
O A:HOH927 2.2 30.1 1.0
CG A:ASP564 3.0 34.3 1.0
OD2 A:ASP564 3.3 32.2 1.0
ZN A:ZN801 3.7 37.3 1.0
O A:HOH985 4.0 34.5 1.0
OE2 A:GLU592 4.0 39.3 1.0
NE2 A:HIS595 4.0 30.7 1.0
O A:HOH943 4.1 44.3 1.0
CD2 A:HIS563 4.2 26.7 1.0
OG1 A:THR633 4.2 33.2 1.0
CD2 A:HIS567 4.2 32.1 1.0
CD2 A:HIS595 4.3 32.2 1.0
O A:HIS563 4.4 31.4 1.0
CB A:ASP564 4.4 31.3 1.0
NE2 A:HIS567 4.4 32.2 1.0
O A:HOH962 4.5 39.9 1.0
NE2 A:HIS563 4.5 25.4 1.0
OD2 A:ASP674 4.6 35.2 1.0
O A:THR633 4.6 35.9 1.0
NE2 A:HIS525 4.6 34.7 1.0
CD2 A:HIS525 4.6 32.9 1.0
CB A:THR633 4.7 34.6 1.0
CA A:ASP564 4.7 35.0 1.0
CG A:GLU592 4.8 30.9 1.0
CD A:GLU592 4.8 36.2 1.0

Magnesium binding site 2 out of 4 in 5sj6

Go back to Magnesium Binding Sites List in 5sj6
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-(2- Chloroquinazolin-4-Yl)Morpholine


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 4-(2- Chloroquinazolin-4-Yl)Morpholine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:28.0
occ:1.00
 O B:HOH950 1.8 28.5 1.0
O B:HOH975 1.9 27.6 1.0
O B:HOH910 2.0 22.4 1.0
O B:HOH946 2.1 23.5 1.0
O B:HOH982 2.1 26.7 1.0
OD1 B:ASP564 2.2 29.3 1.0
CG B:ASP564 3.2 29.3 1.0
OD2 B:ASP564 3.6 29.2 1.0
ZN B:ZN801 3.8 35.0 1.0
OE2 B:GLU592 3.9 34.1 1.0
O B:HOH989 3.9 37.7 1.0
NE2 B:HIS595 4.0 34.6 1.0
O B:HOH988 4.0 32.4 1.0
OG1 B:THR633 4.2 29.0 1.0
O B:HOH980 4.2 31.0 1.0
CD2 B:HIS567 4.2 28.7 1.0
CD2 B:HIS563 4.2 28.7 1.0
NE2 B:HIS567 4.3 27.0 1.0
CD2 B:HIS595 4.3 35.7 1.0
O B:HIS563 4.4 31.6 1.0
OD2 B:ASP674 4.5 34.7 1.0
CB B:ASP564 4.5 29.9 1.0
CD2 B:HIS525 4.6 34.9 1.0
NE2 B:HIS563 4.6 29.0 1.0
NE2 B:HIS525 4.6 35.4 1.0
O B:THR633 4.6 32.4 1.0
CB B:THR633 4.7 30.2 1.0
CG B:GLU592 4.7 33.8 1.0
CD B:GLU592 4.7 33.0 1.0
CA B:ASP564 4.8 32.6 1.0

Magnesium binding site 3 out of 4 in 5sj6

Go back to Magnesium Binding Sites List in 5sj6
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-(2- Chloroquinazolin-4-Yl)Morpholine


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 4-(2- Chloroquinazolin-4-Yl)Morpholine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:30.6
occ:1.00
 O C:HOH918 1.9 31.7 1.0
O C:HOH974 2.0 28.1 1.0
O C:HOH951 2.0 25.3 1.0
O C:HOH931 2.1 29.6 1.0
OD1 C:ASP564 2.1 30.3 1.0
O C:HOH982 2.2 32.2 1.0
CG C:ASP564 3.1 30.3 1.0
OD2 C:ASP564 3.5 31.6 1.0
ZN C:ZN801 3.8 37.3 1.0
O C:HOH1003 3.8 40.7 1.0
OE2 C:GLU592 3.9 39.2 1.0
O C:HOH967 3.9 37.8 1.0
NE2 C:HIS595 4.0 33.2 1.0
CD2 C:HIS567 4.1 29.9 1.0
O C:HOH954 4.2 39.2 1.0
OG1 C:THR633 4.2 31.6 1.0
CD2 C:HIS563 4.2 33.3 1.0
O C:HIS563 4.3 32.2 1.0
NE2 C:HIS567 4.3 32.4 1.0
CD2 C:HIS595 4.4 32.6 1.0
OD2 C:ASP674 4.4 34.7 1.0
CB C:ASP564 4.5 28.4 1.0
O C:THR633 4.5 35.2 1.0
NE2 C:HIS525 4.6 33.2 1.0
NE2 C:HIS563 4.6 35.7 1.0
CB C:THR633 4.6 32.5 1.0
CG C:GLU592 4.7 35.5 1.0
CD C:GLU592 4.7 40.2 1.0
CD2 C:HIS525 4.7 35.5 1.0
CA C:ASP564 4.8 30.6 1.0

Magnesium binding site 4 out of 4 in 5sj6

Go back to Magnesium Binding Sites List in 5sj6
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-(2- Chloroquinazolin-4-Yl)Morpholine


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 4-(2- Chloroquinazolin-4-Yl)Morpholine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:35.9
occ:1.00
 O D:HOH953 2.1 29.0 1.0
O D:HOH908 2.1 37.2 1.0
O D:HOH923 2.1 30.9 1.0
OD1 D:ASP564 2.1 36.2 1.0
O D:HOH945 2.1 31.4 1.0
O D:HOH934 2.1 28.5 1.0
CG D:ASP564 3.1 35.7 1.0
OD2 D:ASP564 3.5 44.0 1.0
ZN D:ZN801 3.7 43.2 1.0
O D:HOH956 4.1 35.5 1.0
NE2 D:HIS595 4.1 44.2 1.0
O D:HOH962 4.1 42.1 1.0
OG1 D:THR633 4.2 33.7 1.0
OE2 D:GLU592 4.2 41.6 1.0
CD2 D:HIS563 4.2 34.3 1.0
CD2 D:HIS567 4.2 46.3 1.0
O D:HIS563 4.3 37.5 1.0
CD2 D:HIS595 4.3 41.2 1.0
NE2 D:HIS567 4.4 39.7 1.0
CB D:ASP564 4.5 34.0 1.0
OD2 D:ASP674 4.5 35.7 1.0
O D:THR633 4.5 42.0 1.0
CD2 D:HIS525 4.5 47.4 1.0
NE2 D:HIS525 4.6 47.8 1.0
NE2 D:HIS563 4.7 32.5 1.0
CB D:THR633 4.7 36.2 1.0
CG D:GLU592 4.7 44.0 1.0
CA D:ASP564 4.8 32.2 1.0
CD D:GLU592 4.9 44.5 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 04:18:54 2024

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