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Magnesium in PDB 5sgu: Crystal Structure of Human Phosphodiesterase 10 in Complex with 12- Methoxy-5,7-Dimethyl-3-Propyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(13),3,5,7,9,11-Hexaene

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 12- Methoxy-5,7-Dimethyl-3-Propyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(13),3,5,7,9,11-Hexaene

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 12- Methoxy-5,7-Dimethyl-3-Propyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(13),3,5,7,9,11-Hexaene:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 12- Methoxy-5,7-Dimethyl-3-Propyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(13),3,5,7,9,11-Hexaene, PDB code: 5sgu was solved by C.Joseph, J.Benz, A.Flohr, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.70 / 2.14
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.695, 135.695, 235.377, 90, 90, 120
R / Rfree (%) 18.5 / 22.5

Other elements in 5sgu:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 12- Methoxy-5,7-Dimethyl-3-Propyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(13),3,5,7,9,11-Hexaene 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 12- Methoxy-5,7-Dimethyl-3-Propyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(13),3,5,7,9,11-Hexaene (pdb code 5sgu). 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 12- Methoxy-5,7-Dimethyl-3-Propyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(13),3,5,7,9,11-Hexaene, PDB code: 5sgu:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5sgu

Go back to Magnesium Binding Sites List in 5sgu
Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 12- Methoxy-5,7-Dimethyl-3-Propyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(13),3,5,7,9,11-Hexaene


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 12- Methoxy-5,7-Dimethyl-3-Propyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(13),3,5,7,9,11-Hexaene within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:30.8
occ:1.00
 O A:HOH980 1.9 29.8 1.0
O A:HOH959 2.0 33.8 1.0
O A:HOH922 2.0 30.5 1.0
OD1 A:ASP564 2.0 30.2 1.0
O A:HOH936 2.1 31.4 1.0
O A:HOH948 2.1 26.8 1.0
CG A:ASP564 3.1 32.7 1.0
OD2 A:ASP564 3.5 32.3 1.0
ZN A:ZN801 3.9 36.8 1.0
O A:HOH909 4.0 47.4 1.0
OE2 A:GLU592 4.0 34.5 1.0
O A:HOH978 4.1 35.5 1.0
NE2 A:HIS595 4.1 28.1 1.0
CD2 A:HIS567 4.2 39.0 1.0
NE2 A:HIS567 4.3 37.2 1.0
OG1 A:THR633 4.3 34.5 1.0
CD2 A:HIS563 4.4 29.4 1.0
CD2 A:HIS595 4.4 29.6 1.0
CB A:ASP564 4.4 33.8 1.0
O A:HIS563 4.5 33.8 1.0
NE2 A:HIS525 4.5 35.8 1.0
O A:THR633 4.6 35.5 1.0
OD2 A:ASP674 4.6 36.1 1.0
CD2 A:HIS525 4.6 35.1 1.0
CB A:THR633 4.7 31.2 1.0
NE2 A:HIS563 4.8 27.9 1.0
CA A:ASP564 4.8 31.9 1.0
CG A:GLU592 4.8 32.4 1.0
CD A:GLU592 4.9 34.4 1.0

Magnesium binding site 2 out of 4 in 5sgu

Go back to Magnesium Binding Sites List in 5sgu
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 12- Methoxy-5,7-Dimethyl-3-Propyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(13),3,5,7,9,11-Hexaene


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 12- Methoxy-5,7-Dimethyl-3-Propyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(13),3,5,7,9,11-Hexaene within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:28.9
occ:1.00
 O B:HOH958 1.9 22.5 1.0
O B:HOH952 1.9 31.4 1.0
O B:HOH933 2.0 24.0 1.0
O B:HOH959 2.1 25.7 1.0
OD1 B:ASP564 2.1 30.4 1.0
O B:HOH982 2.1 25.5 1.0
CG B:ASP564 3.1 31.0 1.0
OD2 B:ASP564 3.5 31.1 1.0
ZN B:ZN801 3.8 34.6 1.0
NE2 B:HIS595 4.1 34.6 1.0
O B:HOH966 4.1 27.9 1.0
OE2 B:GLU592 4.1 34.9 1.0
O B:HOH947 4.2 36.8 1.0
CD2 B:HIS563 4.2 27.1 1.0
CD2 B:HIS567 4.3 31.5 1.0
CD2 B:HIS595 4.3 35.0 1.0
OG1 B:THR633 4.3 30.5 1.0
O B:HIS563 4.3 33.4 1.0
NE2 B:HIS567 4.3 30.3 1.0
OD2 B:ASP674 4.4 31.3 1.0
CB B:ASP564 4.5 31.9 1.0
NE2 B:HIS563 4.6 26.2 1.0
CD2 B:HIS525 4.6 32.5 1.0
O B:THR633 4.6 33.2 1.0
NE2 B:HIS525 4.7 34.7 1.0
CB B:THR633 4.7 31.5 1.0
CA B:ASP564 4.8 32.6 1.0
CG B:GLU592 4.9 31.1 1.0
CD B:GLU592 4.9 33.7 1.0

Magnesium binding site 3 out of 4 in 5sgu

Go back to Magnesium Binding Sites List in 5sgu
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 12- Methoxy-5,7-Dimethyl-3-Propyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(13),3,5,7,9,11-Hexaene


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 12- Methoxy-5,7-Dimethyl-3-Propyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(13),3,5,7,9,11-Hexaene within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:30.1
occ:1.00
 OD1 C:ASP564 2.0 27.9 1.0
O C:HOH917 2.0 31.7 1.0
O C:HOH940 2.0 25.1 1.0
O C:HOH965 2.1 32.6 1.0
O C:HOH990 2.1 31.0 1.0
O C:HOH946 2.2 26.7 1.0
CG C:ASP564 3.0 31.3 1.0
OD2 C:ASP564 3.4 29.0 1.0
ZN C:ZN801 3.8 35.6 1.0
NE2 C:HIS595 4.1 32.4 1.0
O C:HOH977 4.1 34.3 1.0
CD2 C:HIS567 4.2 33.0 1.0
OE2 C:GLU592 4.2 36.8 1.0
CD2 C:HIS563 4.2 30.8 1.0
O C:HOH962 4.2 43.0 1.0
NE2 C:HIS567 4.3 33.3 1.0
OG1 C:THR633 4.3 31.9 1.0
CB C:ASP564 4.4 30.2 1.0
CD2 C:HIS595 4.4 31.9 1.0
OD2 C:ASP674 4.4 36.7 1.0
O C:HIS563 4.4 30.9 1.0
O C:HOH996 4.5 51.9 1.0
O C:THR633 4.6 34.7 1.0
NE2 C:HIS563 4.6 32.0 1.0
CD2 C:HIS525 4.6 36.6 1.0
NE2 C:HIS525 4.7 36.1 1.0
CA C:ASP564 4.7 32.0 1.0
CB C:THR633 4.8 34.2 1.0
CG C:GLU592 4.9 34.5 1.0
CD C:GLU592 5.0 35.6 1.0

Magnesium binding site 4 out of 4 in 5sgu

Go back to Magnesium Binding Sites List in 5sgu
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 12- Methoxy-5,7-Dimethyl-3-Propyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(13),3,5,7,9,11-Hexaene


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 12- Methoxy-5,7-Dimethyl-3-Propyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(13),3,5,7,9,11-Hexaene within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:45.3
occ:1.00
 O D:HOH943 2.0 40.0 1.0
O D:HOH938 2.0 32.9 1.0
O D:HOH948 2.1 36.3 1.0
O D:HOH930 2.1 36.1 1.0
OD1 D:ASP564 2.1 41.0 1.0
O D:HOH926 2.1 39.5 1.0
CG D:ASP564 3.2 40.9 1.0
OD2 D:ASP564 3.5 39.2 1.0
ZN D:ZN801 3.9 44.2 1.0
O D:HOH937 3.9 37.9 1.0
NE2 D:HIS595 4.0 44.7 1.0
CD2 D:HIS567 4.0 44.7 1.0
OE2 D:GLU592 4.1 41.8 1.0
O D:HOH922 4.1 48.8 1.0
NE2 D:HIS567 4.2 45.5 1.0
CD2 D:HIS595 4.3 43.2 1.0
O D:HIS563 4.4 38.2 1.0
CD2 D:HIS563 4.5 35.5 1.0
OG1 D:THR633 4.5 43.6 1.0
CB D:ASP564 4.5 42.1 1.0
CD2 D:HIS525 4.5 48.1 1.0
NE2 D:HIS525 4.5 53.7 1.0
OD2 D:ASP674 4.6 47.7 1.0
O D:THR633 4.6 43.5 1.0
CA D:ASP564 4.9 41.4 1.0
CD D:GLU592 4.9 44.4 1.0
CG D:GLU592 4.9 43.1 1.0
NE2 D:HIS563 4.9 33.1 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 03:50:11 2024

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