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Magnesium in PDB 5sj0: Crystal Structure of Human Phosphodiesterase 10 in Complex with N- Cyclohexyl-N-Methyl-9H-Purin-6-Amine

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with N- Cyclohexyl-N-Methyl-9H-Purin-6-Amine

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with N- Cyclohexyl-N-Methyl-9H-Purin-6-Amine:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with N- Cyclohexyl-N-Methyl-9H-Purin-6-Amine, PDB code: 5sj0 was solved by C.Joseph, J.Benz, A.Flohr, M.Maurer, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.30 / 2.35
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 134.83, 134.83, 233.731, 90, 90, 120
R / Rfree (%) 17.9 / 23.2

Other elements in 5sj0:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with N- Cyclohexyl-N-Methyl-9H-Purin-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 N- Cyclohexyl-N-Methyl-9H-Purin-6-Amine (pdb code 5sj0). 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 N- Cyclohexyl-N-Methyl-9H-Purin-6-Amine, PDB code: 5sj0:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5sj0

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Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N- Cyclohexyl-N-Methyl-9H-Purin-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 N- Cyclohexyl-N-Methyl-9H-Purin-6-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:33.3
occ:1.00
 O A:HOH935 1.9 34.9 1.0
O A:HOH937 1.9 26.7 1.0
O A:HOH971 2.0 32.3 1.0
OD1 A:ASP564 2.0 30.2 1.0
O A:HOH940 2.0 32.3 1.0
O A:HOH949 2.1 30.6 1.0
CG A:ASP564 3.0 32.9 1.0
OD2 A:ASP564 3.3 37.6 1.0
ZN A:ZN801 3.7 38.5 1.0
O A:HOH969 3.8 37.0 1.0
OE2 A:GLU592 4.0 42.3 1.0
O A:HOH964 4.1 40.8 1.0
NE2 A:HIS595 4.1 36.9 1.0
CD2 A:HIS567 4.2 36.1 1.0
O A:HOH957 4.2 50.9 1.0
CD2 A:HIS563 4.2 31.1 1.0
O A:HIS563 4.2 32.9 1.0
CB A:ASP564 4.3 30.9 1.0
NE2 A:HIS567 4.3 40.0 1.0
CD2 A:HIS595 4.4 37.1 1.0
OG1 A:THR633 4.4 33.5 1.0
OD2 A:ASP674 4.4 49.0 1.0
NE2 A:HIS563 4.4 28.2 1.0
CD2 A:HIS525 4.5 37.3 1.0
O A:THR633 4.5 38.3 1.0
NE2 A:HIS525 4.6 38.5 1.0
CA A:ASP564 4.7 33.1 1.0
CB A:THR633 4.7 35.0 1.0
CD A:GLU592 4.9 41.0 1.0
CG A:GLU592 4.9 37.4 1.0
O A:HOH975 5.0 45.9 1.0

Magnesium binding site 2 out of 4 in 5sj0

Go back to Magnesium Binding Sites List in 5sj0
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N- Cyclohexyl-N-Methyl-9H-Purin-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 N- Cyclohexyl-N-Methyl-9H-Purin-6-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:32.4
occ:1.00
 O B:HOH943 1.9 29.3 1.0
O B:HOH934 2.0 28.9 1.0
O B:HOH920 2.0 30.7 1.0
O B:HOH972 2.0 32.2 1.0
OD1 B:ASP564 2.1 32.0 1.0
O B:HOH914 2.2 29.0 1.0
CG B:ASP564 3.1 33.2 1.0
OD2 B:ASP564 3.4 34.6 1.0
ZN B:ZN801 3.8 36.8 1.0
O B:HOH936 4.0 38.4 1.0
NE2 B:HIS595 4.0 34.9 1.0
OE2 B:GLU592 4.0 30.3 1.0
OG1 B:THR633 4.1 34.0 1.0
CD2 B:HIS563 4.1 30.5 1.0
CD2 B:HIS567 4.3 36.5 1.0
CD2 B:HIS595 4.3 38.7 1.0
O B:HOH959 4.3 57.1 1.0
OD2 B:ASP674 4.3 43.1 1.0
O B:HOH969 4.3 38.0 1.0
O B:HIS563 4.4 34.9 1.0
NE2 B:HIS567 4.4 36.0 1.0
NE2 B:HIS563 4.4 31.0 1.0
CB B:ASP564 4.5 33.0 1.0
O B:THR633 4.6 35.5 1.0
CD2 B:HIS525 4.6 38.6 1.0
NE2 B:HIS525 4.7 42.6 1.0
CG B:GLU592 4.7 39.0 1.0
CB B:THR633 4.7 32.1 1.0
CA B:ASP564 4.8 35.1 1.0
CD B:GLU592 4.8 35.5 1.0

Magnesium binding site 3 out of 4 in 5sj0

Go back to Magnesium Binding Sites List in 5sj0
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N- Cyclohexyl-N-Methyl-9H-Purin-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 N- Cyclohexyl-N-Methyl-9H-Purin-6-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:31.4
occ:1.00
 O C:HOH943 2.0 36.9 1.0
O C:HOH932 2.0 33.4 1.0
OD1 C:ASP564 2.0 35.1 1.0
O C:HOH979 2.1 29.6 1.0
O C:HOH971 2.1 41.0 1.0
O C:HOH935 2.2 29.9 1.0
CG C:ASP564 3.1 34.7 1.0
OD2 C:ASP564 3.4 34.3 1.0
ZN C:ZN801 3.7 41.2 1.0
CD2 C:HIS563 4.1 34.0 1.0
OE2 C:GLU592 4.1 38.3 1.0
NE2 C:HIS595 4.1 35.0 1.0
CD2 C:HIS567 4.2 36.3 1.0
NE2 C:HIS567 4.3 36.4 1.0
O C:HIS563 4.3 36.3 1.0
OD2 C:ASP674 4.3 34.5 1.0
OG1 C:THR633 4.4 36.0 1.0
NE2 C:HIS563 4.4 32.6 1.0
CB C:ASP564 4.4 36.4 1.0
O C:HOH975 4.5 52.9 1.0
CD2 C:HIS595 4.5 34.2 1.0
O C:THR633 4.5 38.9 1.0
CB C:THR633 4.7 36.3 1.0
CD2 C:HIS525 4.7 40.4 1.0
CA C:ASP564 4.8 35.1 1.0
NE2 C:HIS525 4.8 43.3 1.0
CG C:GLU592 4.9 37.7 1.0
CD C:GLU592 4.9 39.1 1.0

Magnesium binding site 4 out of 4 in 5sj0

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Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N- Cyclohexyl-N-Methyl-9H-Purin-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 N- Cyclohexyl-N-Methyl-9H-Purin-6-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:44.3
occ:1.00
 O D:HOH920 1.8 49.2 1.0
O D:HOH913 1.9 48.0 1.0
O D:HOH921 1.9 35.2 1.0
O D:HOH924 2.0 40.3 1.0
OD1 D:ASP564 2.1 43.8 1.0
O D:HOH905 2.3 45.9 1.0
CG D:ASP564 3.1 48.3 1.0
OD2 D:ASP564 3.3 56.2 1.0
O D:HOH926 3.8 39.8 1.0
ZN D:ZN801 3.8 51.9 1.0
OE2 D:GLU592 4.1 54.0 1.0
OG1 D:THR633 4.3 49.5 1.0
NE2 D:HIS595 4.3 54.2 1.0
CD2 D:HIS563 4.3 44.3 1.0
CD2 D:HIS567 4.3 48.3 1.0
O D:THR633 4.4 60.3 1.0
OD2 D:ASP674 4.4 52.2 1.0
NE2 D:HIS567 4.5 48.3 1.0
CB D:ASP564 4.5 46.8 1.0
O D:HIS563 4.5 44.9 1.0
CD2 D:HIS525 4.5 59.8 1.0
CD2 D:HIS595 4.5 52.8 1.0
NE2 D:HIS563 4.7 42.7 1.0
CB D:THR633 4.7 48.6 1.0
NE2 D:HIS525 4.7 59.4 1.0
CA D:ASP564 4.9 43.5 1.0
CG D:GLU592 4.9 54.6 1.0
CD D:GLU592 5.0 54.9 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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