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Magnesium in PDB 5shg: Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-(2- Chlorophenyl)-12-Methoxy-5-Methyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(9),3,5,7,10,12-Hexaen-7-Amine

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

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

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-(2- Chlorophenyl)-12-Methoxy-5-Methyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(9),3,5,7,10,12-Hexaen-7-Amine, PDB code: 5shg 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) 43.75 / 2.12
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 134.85, 134.85, 235.961, 90, 90, 120
R / Rfree (%) 18.5 / 22.6

Other elements in 5shg:

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

Magnesium binding site 1 out of 4 in 5shg

Go back to Magnesium Binding Sites List in 5shg
Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-(2- Chlorophenyl)-12-Methoxy-5-Methyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(9),3,5,7,10,12-Hexaen-7-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 3-(2- Chlorophenyl)-12-Methoxy-5-Methyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(9),3,5,7,10,12-Hexaen-7-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:28.3
occ:1.00
 O A:HOH989 2.0 24.6 1.0
O A:HOH933 2.1 26.4 1.0
O A:HOH951 2.1 29.3 1.0
OD1 A:ASP564 2.1 26.1 1.0
O A:HOH928 2.1 24.5 1.0
O A:HOH936 2.2 26.8 1.0
CG A:ASP564 3.1 27.1 1.0
OD2 A:ASP564 3.4 28.0 1.0
ZN A:ZN801 3.9 33.1 1.0
O A:HOH984 4.0 26.3 1.0
OE2 A:GLU592 4.1 33.3 1.0
NE2 A:HIS595 4.2 27.7 1.0
O A:HOH985 4.2 32.4 1.0
CD2 A:HIS567 4.2 33.2 1.0
OG1 A:THR633 4.3 31.7 1.0
CD2 A:HIS563 4.3 27.1 1.0
NE2 A:HIS567 4.3 30.9 1.0
CD2 A:HIS595 4.4 25.9 1.0
O A:HIS563 4.4 29.1 1.0
CB A:ASP564 4.5 26.5 1.0
OD2 A:ASP674 4.5 34.3 1.0
O A:THR633 4.5 32.5 1.0
NE2 A:HIS525 4.7 27.2 1.0
NE2 A:HIS563 4.7 25.0 1.0
CD2 A:HIS525 4.7 28.8 1.0
CB A:THR633 4.7 30.5 1.0
CG A:GLU592 4.8 31.7 1.0
CA A:ASP564 4.8 28.9 1.0
C21 A:JFO803 4.9 36.3 1.0
CD A:GLU592 4.9 31.9 1.0
O A:HOH978 4.9 37.2 1.0

Magnesium binding site 2 out of 4 in 5shg

Go back to Magnesium Binding Sites List in 5shg
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-(2- Chlorophenyl)-12-Methoxy-5-Methyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(9),3,5,7,10,12-Hexaen-7-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 3-(2- Chlorophenyl)-12-Methoxy-5-Methyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(9),3,5,7,10,12-Hexaen-7-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:24.2
occ:1.00
 O B:HOH907 1.8 26.9 1.0
O B:HOH909 2.0 23.9 1.0
O B:HOH990 2.0 24.8 1.0
OD1 B:ASP564 2.0 25.1 1.0
O B:HOH931 2.1 24.9 1.0
O B:HOH952 2.1 21.6 1.0
CG B:ASP564 3.1 25.1 1.0
OD2 B:ASP564 3.4 27.4 1.0
ZN B:ZN801 3.9 32.9 1.0
OE2 B:GLU592 3.9 33.0 1.0
NE2 B:HIS595 4.0 32.0 1.0
O B:HOH984 4.2 28.9 1.0
OG1 B:THR633 4.2 27.0 1.0
CD2 B:HIS563 4.2 29.5 1.0
CD2 B:HIS595 4.3 31.9 1.0
O B:HIS563 4.3 29.2 1.0
OD2 B:ASP674 4.3 29.9 1.0
O B:HOH968 4.3 28.1 1.0
CD2 B:HIS567 4.3 28.2 1.0
NE2 B:HIS567 4.4 25.6 1.0
CB B:ASP564 4.4 24.8 1.0
O B:THR633 4.4 30.9 1.0
NE2 B:HIS563 4.6 27.9 1.0
CB B:THR633 4.6 27.3 1.0
NE2 B:HIS525 4.6 30.4 1.0
CD2 B:HIS525 4.7 28.6 1.0
CD B:GLU592 4.7 30.0 1.0
CG B:GLU592 4.8 29.8 1.0
CA B:ASP564 4.8 26.1 1.0

Magnesium binding site 3 out of 4 in 5shg

Go back to Magnesium Binding Sites List in 5shg
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-(2- Chlorophenyl)-12-Methoxy-5-Methyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(9),3,5,7,10,12-Hexaen-7-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 3-(2- Chlorophenyl)-12-Methoxy-5-Methyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(9),3,5,7,10,12-Hexaen-7-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:31.7
occ:1.00
 OD1 C:ASP564 2.0 28.3 1.0
O C:HOH951 2.0 30.0 1.0
O C:HOH915 2.1 23.9 1.0
O C:HOH1010 2.1 31.2 1.0
O C:HOH983 2.1 27.2 1.0
O C:HOH921 2.2 27.6 1.0
CG C:ASP564 3.0 27.7 1.0
OD2 C:ASP564 3.3 27.2 1.0
ZN C:ZN801 3.8 34.7 1.0
OE2 C:GLU592 4.0 32.3 1.0
O C:HOH989 4.1 37.4 1.0
NE2 C:HIS595 4.1 29.3 1.0
CD2 C:HIS563 4.1 30.9 1.0
CD2 C:HIS567 4.2 33.0 1.0
O C:HIS563 4.2 30.0 1.0
OG1 C:THR633 4.3 33.0 1.0
CD2 C:HIS595 4.3 30.5 1.0
CB C:ASP564 4.3 26.1 1.0
O C:HOH998 4.3 39.2 1.0
NE2 C:HIS567 4.4 29.5 1.0
OD2 C:ASP674 4.4 32.1 1.0
O C:THR633 4.5 32.4 1.0
NE2 C:HIS563 4.6 31.7 1.0
CA C:ASP564 4.7 27.6 1.0
CG C:GLU592 4.7 32.7 1.0
CB C:THR633 4.7 32.0 1.0
NE2 C:HIS525 4.8 31.8 1.0
CD2 C:HIS525 4.8 33.2 1.0
CD C:GLU592 4.8 34.2 1.0
C C:HIS563 5.0 28.1 1.0

Magnesium binding site 4 out of 4 in 5shg

Go back to Magnesium Binding Sites List in 5shg
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-(2- Chlorophenyl)-12-Methoxy-5-Methyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(9),3,5,7,10,12-Hexaen-7-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 3-(2- Chlorophenyl)-12-Methoxy-5-Methyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(9),3,5,7,10,12-Hexaen-7-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:45.0
occ:1.00
 O D:HOH953 1.9 33.8 1.0
O D:HOH928 2.0 36.9 1.0
O D:HOH914 2.0 38.5 1.0
O D:HOH911 2.1 33.2 1.0
OD1 D:ASP564 2.2 37.7 1.0
O D:HOH948 2.2 39.5 1.0
CG D:ASP564 3.2 40.9 1.0
OD2 D:ASP564 3.5 42.8 1.0
ZN D:ZN801 3.8 45.1 1.0
OE2 D:GLU592 3.9 41.4 1.0
O D:HOH955 4.0 37.2 1.0
O D:HOH943 4.0 30.8 1.0
NE2 D:HIS595 4.1 40.4 1.0
CD2 D:HIS567 4.2 44.0 1.0
OG1 D:THR633 4.2 40.1 1.0
O D:HIS563 4.3 43.8 1.0
CD2 D:HIS595 4.3 41.8 1.0
CD2 D:HIS563 4.4 34.6 1.0
NE2 D:HIS567 4.4 42.8 1.0
OD2 D:ASP674 4.4 46.1 1.0
O D:THR633 4.4 43.8 1.0
CB D:ASP564 4.5 38.0 1.0
CD2 D:HIS525 4.7 45.9 1.0
CG D:GLU592 4.7 42.5 1.0
CD D:GLU592 4.7 43.3 1.0
NE2 D:HIS525 4.7 49.4 1.0
CB D:THR633 4.7 41.2 1.0
CA D:ASP564 4.8 37.8 1.0
NE2 D:HIS563 4.8 34.8 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 03:57:34 2024

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