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Magnesium in PDB 5siq: Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]Quinoxaline

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]Quinoxaline

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]Quinoxaline:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]Quinoxaline, PDB code: 5siq was solved by C.Joseph, J.Benz, A.Flohr, M.Brunner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.55 / 1.97
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 136.14, 136.14, 235.33, 90, 90, 120
R / Rfree (%) 17.7 / 22.4

Other elements in 5siq:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]Quinoxaline 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 2- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]Quinoxaline (pdb code 5siq). 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 2- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]Quinoxaline, PDB code: 5siq:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5siq

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Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]Quinoxaline


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 2- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]Quinoxaline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:19.8
occ:1.00
 O A:HOH1032 2.0 23.6 1.0
OD1 A:ASP564 2.0 21.2 1.0
O A:HOH921 2.0 18.8 1.0
O A:HOH977 2.1 20.9 1.0
O A:HOH970 2.1 20.0 1.0
O A:HOH937 2.2 19.6 1.0
CG A:ASP564 3.1 27.2 1.0
OD2 A:ASP564 3.4 25.0 1.0
ZN A:ZN801 3.8 28.4 1.0
O A:HOH1001 3.9 30.9 1.0
NE2 A:HIS595 4.0 22.5 1.0
OE2 A:GLU592 4.1 24.9 1.0
O A:HOH990 4.1 27.6 1.0
CD2 A:HIS567 4.3 26.8 1.0
O A:HIS563 4.3 22.2 1.0
OG1 A:THR633 4.4 22.9 1.0
CB A:ASP564 4.4 23.3 1.0
CD2 A:HIS595 4.4 20.5 1.0
CD2 A:HIS563 4.4 22.0 1.0
NE2 A:HIS567 4.5 25.5 1.0
O A:THR633 4.6 24.8 1.0
CD2 A:HIS525 4.6 28.3 1.0
NE2 A:HIS525 4.6 31.2 1.0
OD2 A:ASP674 4.6 29.0 1.0
NE2 A:HIS563 4.8 23.2 1.0
CB A:THR633 4.8 23.5 1.0
CA A:ASP564 4.8 25.1 1.0
CG A:GLU592 4.9 22.7 1.0
CD A:GLU592 4.9 24.1 1.0

Magnesium binding site 2 out of 4 in 5siq

Go back to Magnesium Binding Sites List in 5siq
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]Quinoxaline


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 2- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]Quinoxaline within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:20.9
occ:1.00
 O B:HOH937 2.0 16.4 1.0
O B:HOH977 2.0 18.8 1.0
O B:HOH1032 2.1 19.8 1.0
OD1 B:ASP564 2.1 20.7 1.0
O B:HOH941 2.1 21.2 1.0
O B:HOH978 2.1 16.9 1.0
CG B:ASP564 3.0 20.4 1.0
OD2 B:ASP564 3.3 18.8 1.0
ZN B:ZN801 3.8 25.7 1.0
O B:HOH1015 4.0 32.4 1.0
NE2 B:HIS595 4.1 19.5 1.0
OE2 B:GLU592 4.2 22.6 1.0
OG1 B:THR633 4.2 23.4 1.0
O B:HOH1003 4.2 25.6 1.0
O B:HIS563 4.3 21.7 1.0
CD2 B:HIS595 4.3 20.8 1.0
CD2 B:HIS563 4.3 19.0 1.0
CD2 B:HIS567 4.3 23.8 1.0
CB B:ASP564 4.4 19.7 1.0
OD2 B:ASP674 4.5 21.6 1.0
NE2 B:HIS567 4.5 22.6 1.0
NE2 B:HIS563 4.6 18.4 1.0
CD2 B:HIS525 4.6 22.9 1.0
NE2 B:HIS525 4.7 26.4 1.0
CA B:ASP564 4.7 19.1 1.0
O B:THR633 4.7 22.4 1.0
CB B:THR633 4.7 24.0 1.0
CG B:GLU592 4.8 23.3 1.0
CD B:GLU592 4.9 23.1 1.0

Magnesium binding site 3 out of 4 in 5siq

Go back to Magnesium Binding Sites List in 5siq
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]Quinoxaline


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 2- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]Quinoxaline within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:22.1
occ:1.00
 O C:HOH929 2.0 19.2 1.0
O C:HOH961 2.0 22.1 1.0
O C:HOH1031 2.1 27.4 1.0
O C:HOH1004 2.1 23.2 1.0
O C:HOH969 2.1 20.6 1.0
OD1 C:ASP564 2.1 23.8 1.0
CG C:ASP564 3.1 24.0 1.0
OD2 C:ASP564 3.4 19.2 1.0
ZN C:ZN801 3.7 27.2 1.0
O C:HOH1000 3.9 34.4 1.0
NE2 C:HIS595 4.1 23.9 1.0
OE2 C:GLU592 4.2 28.8 1.0
OG1 C:THR633 4.2 22.4 1.0
CD2 C:HIS563 4.2 20.1 1.0
O C:HOH978 4.3 27.4 1.0
O C:HIS563 4.3 25.7 1.0
OD2 C:ASP674 4.3 23.5 1.0
CD2 C:HIS567 4.3 26.2 1.0
CD2 C:HIS595 4.4 23.6 1.0
CB C:ASP564 4.4 22.0 1.0
O C:THR633 4.5 21.6 1.0
NE2 C:HIS567 4.6 24.1 1.0
CD2 C:HIS525 4.6 22.6 1.0
CB C:THR633 4.7 21.9 1.0
NE2 C:HIS525 4.7 26.7 1.0
NE2 C:HIS563 4.7 25.0 1.0
CA C:ASP564 4.8 23.1 1.0
CG C:GLU592 4.9 25.9 1.0
CD C:GLU592 4.9 23.7 1.0

Magnesium binding site 4 out of 4 in 5siq

Go back to Magnesium Binding Sites List in 5siq
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]Quinoxaline


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 2- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]Quinoxaline within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:32.0
occ:1.00
 O D:HOH962 2.0 24.7 1.0
O D:HOH925 2.1 20.3 1.0
O D:HOH991 2.1 22.6 1.0
OD1 D:ASP564 2.1 31.2 1.0
O D:HOH957 2.1 25.8 1.0
O D:HOH940 2.2 28.4 1.0
CG D:ASP564 3.1 29.1 1.0
OD2 D:ASP564 3.5 29.6 1.0
O D:HOH972 3.8 40.4 1.0
ZN D:ZN801 3.8 32.7 1.0
NE2 D:HIS595 4.0 25.0 1.0
OE2 D:GLU592 4.0 34.0 1.0
O D:HOH990 4.1 31.0 1.0
CD2 D:HIS595 4.3 27.6 1.0
CD2 D:HIS567 4.3 30.6 1.0
OG1 D:THR633 4.3 29.6 1.0
O D:HIS563 4.4 26.5 1.0
CD2 D:HIS563 4.4 26.5 1.0
CB D:ASP564 4.5 25.6 1.0
OD2 D:ASP674 4.5 27.7 1.0
O D:THR633 4.5 35.2 1.0
NE2 D:HIS567 4.6 29.8 1.0
CD2 D:HIS525 4.6 34.6 1.0
NE2 D:HIS525 4.6 36.2 1.0
CB D:THR633 4.7 28.9 1.0
NE2 D:HIS563 4.8 22.7 1.0
CA D:ASP564 4.8 26.0 1.0
CD D:GLU592 4.9 33.2 1.0
CG D:GLU592 4.9 32.4 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 04:13:45 2024

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