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

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

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

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One, PDB code: 5siu 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) 43.67 / 2.01
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.136, 135.136, 235.371, 90, 90, 120
R / Rfree (%) 17 / 21.2

Other elements in 5siu:

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

Zinc (Zn) 4 atoms
Chlorine (Cl) 8 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One (pdb code 5siu). 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- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One, PDB code: 5siu:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5siu

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


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

b:27.9
occ:1.00
 O A:HOH918 2.0 24.3 1.0
O A:HOH983 2.0 26.4 1.0
O A:HOH929 2.0 26.9 1.0
OD1 A:ASP564 2.0 26.9 1.0
O A:HOH915 2.1 22.3 1.0
O A:HOH953 2.2 23.6 1.0
CG A:ASP564 3.1 29.5 1.0
OD2 A:ASP564 3.4 27.9 1.0
ZN A:ZN801 3.7 31.7 1.0
O A:HOH973 3.8 36.7 1.0
OE2 A:GLU592 4.0 33.8 1.0
NE2 A:HIS595 4.1 27.7 1.0
OG1 A:THR633 4.2 28.6 1.0
O A:HOH968 4.3 32.1 1.0
CD2 A:HIS563 4.3 24.1 1.0
CD2 A:HIS567 4.3 27.0 1.0
O A:HIS563 4.3 28.3 1.0
CB A:ASP564 4.4 27.1 1.0
O A:THR633 4.4 31.2 1.0
CD2 A:HIS595 4.5 26.0 1.0
OD2 A:ASP674 4.5 30.9 1.0
CD2 A:HIS525 4.5 30.5 1.0
NE2 A:HIS525 4.5 34.0 1.0
NE2 A:HIS567 4.6 26.0 1.0
CB A:THR633 4.7 28.6 1.0
NE2 A:HIS563 4.7 25.9 1.0
CA A:ASP564 4.8 25.6 1.0
CG A:GLU592 4.9 29.9 1.0
CD A:GLU592 4.9 32.6 1.0

Magnesium binding site 2 out of 4 in 5siu

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


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

b:24.7
occ:1.00
 O B:HOH937 2.0 20.6 1.0
O B:HOH936 2.0 26.6 1.0
O B:HOH990 2.1 24.5 1.0
O B:HOH912 2.1 19.7 1.0
O B:HOH958 2.1 22.2 1.0
OD1 B:ASP564 2.1 24.7 1.0
CG B:ASP564 3.2 24.0 1.0
OD2 B:ASP564 3.5 27.0 1.0
ZN B:ZN801 3.8 29.4 1.0
OE2 B:GLU592 3.9 31.2 1.0
NE2 B:HIS595 4.0 25.9 1.0
O B:HOH934 4.0 40.8 1.0
OG1 B:THR633 4.2 25.4 1.0
O B:HOH962 4.2 27.0 1.0
CD2 B:HIS563 4.2 26.1 1.0
O B:HIS563 4.3 25.7 1.0
CD2 B:HIS567 4.3 25.8 1.0
CD2 B:HIS595 4.4 24.8 1.0
OD2 B:ASP674 4.4 27.0 1.0
CB B:ASP564 4.5 23.9 1.0
O B:THR633 4.5 25.5 1.0
NE2 B:HIS567 4.5 24.5 1.0
CD2 B:HIS525 4.6 28.2 1.0
CB B:THR633 4.6 26.6 1.0
NE2 B:HIS563 4.6 24.7 1.0
NE2 B:HIS525 4.7 32.5 1.0
CA B:ASP564 4.8 24.4 1.0
CG B:GLU592 4.8 29.0 1.0
CD B:GLU592 4.8 27.9 1.0

Magnesium binding site 3 out of 4 in 5siu

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


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

b:27.6
occ:1.00
 O C:HOH937 2.0 25.1 1.0
OD1 C:ASP564 2.0 28.4 1.0
O C:HOH927 2.1 23.8 1.0
O C:HOH943 2.1 24.8 1.0
O C:HOH996 2.1 25.9 1.0
O C:HOH924 2.2 25.4 1.0
CG C:ASP564 3.1 27.4 1.0
OD2 C:ASP564 3.5 27.3 1.0
ZN C:ZN801 3.8 31.2 1.0
O C:HOH1009 3.9 47.8 1.0
O C:HOH971 3.9 39.3 1.0
NE2 C:HIS595 4.0 26.4 1.0
OE2 C:GLU592 4.1 31.9 1.0
OG1 C:THR633 4.2 27.8 1.0
CD2 C:HIS563 4.2 24.9 1.0
O C:HIS563 4.3 25.0 1.0
CD2 C:HIS567 4.3 28.8 1.0
O C:HOH980 4.3 31.7 1.0
OD2 C:ASP674 4.4 33.1 1.0
CD2 C:HIS595 4.4 25.9 1.0
O C:THR633 4.4 27.3 1.0
CB C:ASP564 4.4 25.9 1.0
NE2 C:HIS567 4.5 27.0 1.0
CD2 C:HIS525 4.6 29.0 1.0
CB C:THR633 4.6 27.3 1.0
NE2 C:HIS563 4.7 25.3 1.0
NE2 C:HIS525 4.7 32.7 1.0
CA C:ASP564 4.8 25.3 1.0
CG C:GLU592 4.9 28.1 1.0
CD C:GLU592 4.9 29.0 1.0

Magnesium binding site 4 out of 4 in 5siu

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


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

b:32.5
occ:1.00
 O D:HOH921 2.1 32.5 1.0
O D:HOH951 2.1 29.3 1.0
OD1 D:ASP564 2.1 31.4 1.0
O D:HOH958 2.1 31.7 1.0
O D:HOH916 2.1 27.5 1.0
O D:HOH928 2.2 34.1 1.0
CG D:ASP564 3.1 32.7 1.0
OD2 D:ASP564 3.5 36.3 1.0
O D:HOH939 3.8 40.4 1.0
ZN D:ZN801 3.8 36.1 1.0
NE2 D:HIS595 4.0 34.9 1.0
OE2 D:GLU592 4.0 37.6 1.0
OG1 D:THR633 4.2 37.2 1.0
O D:HOH944 4.2 39.0 1.0
CD2 D:HIS567 4.2 34.7 1.0
CD2 D:HIS595 4.3 31.6 1.0
O D:HIS563 4.3 34.5 1.0
CD2 D:HIS563 4.3 29.8 1.0
OD2 D:ASP674 4.4 35.8 1.0
CB D:ASP564 4.5 32.5 1.0
NE2 D:HIS567 4.6 33.1 1.0
O D:THR633 4.6 36.5 1.0
CD2 D:HIS525 4.6 36.3 1.0
NE2 D:HIS525 4.6 41.4 1.0
NE2 D:HIS563 4.7 27.5 1.0
CB D:THR633 4.7 33.6 1.0
CA D:ASP564 4.8 30.3 1.0
CD D:GLU592 4.9 39.7 1.0
CG D:GLU592 4.9 39.7 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 04:14:24 2024

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