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Magnesium in PDB 5sid: Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Chloro-2-[2-(6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2- Yl)Ethyl]-1,3-Benzothiazole

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Chloro-2-[2-(6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2- Yl)Ethyl]-1,3-Benzothiazole

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Chloro-2-[2-(6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2- Yl)Ethyl]-1,3-Benzothiazole:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Chloro-2-[2-(6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2- Yl)Ethyl]-1,3-Benzothiazole, PDB code: 5sid was solved by C.Joseph, J.Benz, A.Flohr, C.Lerner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.74 / 1.98
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.693, 135.693, 235.636, 90, 90, 120
R / Rfree (%) 17.2 / 21.8

Other elements in 5sid:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Chloro-2-[2-(6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2- Yl)Ethyl]-1,3-Benzothiazole also contains other interesting chemical elements:

Chlorine (Cl) 12 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 5- Chloro-2-[2-(6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2- Yl)Ethyl]-1,3-Benzothiazole (pdb code 5sid). 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 5- Chloro-2-[2-(6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2- Yl)Ethyl]-1,3-Benzothiazole, PDB code: 5sid:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5sid

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Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Chloro-2-[2-(6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2- Yl)Ethyl]-1,3-Benzothiazole


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 5- Chloro-2-[2-(6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2- Yl)Ethyl]-1,3-Benzothiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:26.6
occ:1.00
 O A:HOH999 1.9 25.9 1.0
O A:HOH958 2.0 24.9 1.0
OD1 A:ASP564 2.0 24.7 1.0
O A:HOH952 2.1 22.0 1.0
O A:HOH930 2.1 23.8 1.0
O A:HOH921 2.1 23.3 1.0
CG A:ASP564 3.1 25.3 1.0
OD2 A:ASP564 3.5 26.2 1.0
ZN A:ZN801 3.8 29.9 1.0
O A:HOH975 3.8 35.4 1.0
OE2 A:GLU592 4.0 33.9 1.0
NE2 A:HIS595 4.1 26.0 1.0
OG1 A:THR633 4.3 26.5 1.0
O A:HIS563 4.3 26.7 1.0
O A:HOH957 4.3 33.1 1.0
CD2 A:HIS567 4.3 30.0 1.0
CD2 A:HIS563 4.3 25.0 1.0
CD2 A:HIS595 4.4 23.9 1.0
CB A:ASP564 4.4 25.7 1.0
NE2 A:HIS567 4.5 27.6 1.0
O A:THR633 4.5 31.0 1.0
OD2 A:ASP674 4.5 33.3 1.0
CD2 A:HIS525 4.6 28.7 1.0
NE2 A:HIS525 4.7 30.5 1.0
NE2 A:HIS563 4.7 25.2 1.0
CB A:THR633 4.7 28.0 1.0
CA A:ASP564 4.8 25.5 1.0
CD A:GLU592 4.9 32.6 1.0
CG A:GLU592 4.9 28.4 1.0

Magnesium binding site 2 out of 4 in 5sid

Go back to Magnesium Binding Sites List in 5sid
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Chloro-2-[2-(6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2- Yl)Ethyl]-1,3-Benzothiazole


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 5- Chloro-2-[2-(6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2- Yl)Ethyl]-1,3-Benzothiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:25.6
occ:1.00
 O B:HOH957 2.0 21.6 1.0
O B:HOH933 2.1 25.6 1.0
O B:HOH1014 2.1 22.1 1.0
OD1 B:ASP564 2.1 24.7 1.0
O B:HOH992 2.1 23.2 1.0
O B:HOH925 2.2 21.1 1.0
CG B:ASP564 3.1 24.4 1.0
OD2 B:ASP564 3.5 24.1 1.0
ZN B:ZN801 3.7 28.3 1.0
O B:HOH979 4.0 34.0 1.0
OE2 B:GLU592 4.1 27.6 1.0
NE2 B:HIS595 4.1 22.2 1.0
OG1 B:THR633 4.2 24.2 1.0
CD2 B:HIS563 4.2 23.3 1.0
O B:HIS563 4.2 25.7 1.0
O B:HOH975 4.3 27.6 1.0
CD2 B:HIS567 4.3 30.0 1.0
CD2 B:HIS595 4.4 23.1 1.0
OD2 B:ASP674 4.4 27.9 1.0
CB B:ASP564 4.4 24.5 1.0
NE2 B:HIS563 4.5 21.2 1.0
NE2 B:HIS567 4.5 24.7 1.0
O B:THR633 4.6 24.9 1.0
CD2 B:HIS525 4.6 26.3 1.0
CB B:THR633 4.6 26.1 1.0
NE2 B:HIS525 4.7 33.3 1.0
CA B:ASP564 4.7 23.6 1.0
CG B:GLU592 4.8 26.7 1.0
CD B:GLU592 4.9 29.8 1.0

Magnesium binding site 3 out of 4 in 5sid

Go back to Magnesium Binding Sites List in 5sid
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Chloro-2-[2-(6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2- Yl)Ethyl]-1,3-Benzothiazole


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 5- Chloro-2-[2-(6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2- Yl)Ethyl]-1,3-Benzothiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:25.9
occ:1.00
 O C:HOH932 2.0 22.8 1.0
O C:HOH938 2.0 26.0 1.0
OD1 C:ASP564 2.0 23.9 1.0
O C:HOH1014 2.1 23.2 1.0
O C:HOH986 2.1 24.3 1.0
O C:HOH937 2.2 23.7 1.0
CG C:ASP564 3.1 25.1 1.0
OD2 C:ASP564 3.5 25.5 1.0
ZN C:ZN801 3.7 30.1 1.0
O C:HOH1006 4.0 44.2 1.0
NE2 C:HIS595 4.0 26.5 1.0
OE2 C:GLU592 4.0 30.0 1.0
O C:HOH991 4.1 37.9 1.0
OG1 C:THR633 4.2 28.0 1.0
CD2 C:HIS563 4.2 24.5 1.0
CD2 C:HIS567 4.2 28.1 1.0
O C:HIS563 4.3 26.3 1.0
O C:HOH976 4.3 29.1 1.0
CD2 C:HIS595 4.3 25.6 1.0
OD2 C:ASP674 4.4 35.4 1.0
NE2 C:HIS567 4.4 26.6 1.0
CB C:ASP564 4.4 25.1 1.0
O C:THR633 4.5 30.5 1.0
NE2 C:HIS563 4.5 25.3 1.0
CD2 C:HIS525 4.6 27.5 1.0
CB C:THR633 4.6 27.6 1.0
CA C:ASP564 4.8 25.8 1.0
NE2 C:HIS525 4.8 31.6 1.0
CG C:GLU592 4.9 26.7 1.0
CD C:GLU592 4.9 28.1 1.0

Magnesium binding site 4 out of 4 in 5sid

Go back to Magnesium Binding Sites List in 5sid
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Chloro-2-[2-(6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2- Yl)Ethyl]-1,3-Benzothiazole


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 5- Chloro-2-[2-(6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2- Yl)Ethyl]-1,3-Benzothiazole within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:33.2
occ:1.00
 OD1 D:ASP564 2.1 31.4 1.0
O D:HOH973 2.1 28.7 1.0
O D:HOH972 2.1 31.6 1.0
O D:HOH922 2.1 24.4 1.0
O D:HOH905 2.1 34.0 1.0
O D:HOH909 2.2 27.4 1.0
CG D:ASP564 3.1 29.9 1.0
OD2 D:ASP564 3.4 32.4 1.0
ZN D:ZN801 3.8 33.5 1.0
O D:HOH978 3.8 39.0 1.0
OE2 D:GLU592 4.0 36.3 1.0
NE2 D:HIS595 4.1 33.0 1.0
O D:HOH949 4.1 35.5 1.0
OG1 D:THR633 4.1 30.4 1.0
CD2 D:HIS563 4.3 29.7 1.0
CD2 D:HIS567 4.3 34.8 1.0
CD2 D:HIS595 4.3 32.3 1.0
O D:HIS563 4.4 31.4 1.0
OD2 D:ASP674 4.4 36.3 1.0
CB D:ASP564 4.4 30.6 1.0
O D:THR633 4.5 35.6 1.0
NE2 D:HIS567 4.6 32.5 1.0
CD2 D:HIS525 4.6 33.8 1.0
NE2 D:HIS563 4.6 26.1 1.0
CB D:THR633 4.6 31.1 1.0
NE2 D:HIS525 4.7 40.0 1.0
CA D:ASP564 4.8 28.9 1.0
CD D:GLU592 4.9 37.3 1.0
CG D:GLU592 4.9 37.4 1.0
O D:HOH985 5.0 40.2 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 04:08:06 2024

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