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Magnesium in PDB 5sj3: Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone, PDB code: 5sj3 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) 43.60 / 2.10
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.56, 135.56, 235.55, 90, 90, 120
R / Rfree (%) 17.2 / 23.4

Other elements in 5sj3:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone also contains other interesting chemical elements:

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

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone (pdb code 5sj3). 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 [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone, PDB code: 5sj3:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5sj3

Go back to Magnesium Binding Sites List in 5sj3
Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone


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 [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:28.6
occ:1.00
 O A:HOH928 1.9 22.4 1.0
O A:HOH1002 2.0 22.6 1.0
O A:HOH975 2.1 26.5 1.0
O A:HOH949 2.1 26.5 1.0
OD1 A:ASP564 2.2 26.8 1.0
O A:HOH932 2.3 26.3 1.0
CG A:ASP564 3.1 30.9 1.0
OD2 A:ASP564 3.5 31.4 1.0
O A:HOH956 3.8 30.8 1.0
ZN A:ZN801 3.9 30.0 1.0
NE2 A:HIS595 4.0 25.9 1.0
OE2 A:GLU592 4.0 30.1 1.0
O A:HOH1010 4.1 28.5 1.0
O A:HOH1029 4.1 46.4 1.0
CD2 A:HIS567 4.4 26.9 1.0
OG1 A:THR633 4.4 26.1 1.0
O A:HIS563 4.4 26.4 1.0
CD2 A:HIS595 4.4 23.9 1.0
CD2 A:HIS563 4.4 23.4 1.0
CB A:ASP564 4.5 27.5 1.0
O A:THR633 4.6 27.3 1.0
NE2 A:HIS525 4.6 27.7 1.0
CD2 A:HIS525 4.6 26.7 1.0
NE2 A:HIS567 4.6 28.0 1.0
OD2 A:ASP674 4.6 35.1 1.0
CB A:THR633 4.7 24.2 1.0
CA A:ASP564 4.8 27.7 1.0
CD A:GLU592 4.9 27.1 1.0
NE2 A:HIS563 4.9 23.1 1.0
CG A:GLU592 4.9 25.4 1.0

Magnesium binding site 2 out of 4 in 5sj3

Go back to Magnesium Binding Sites List in 5sj3
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone


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 [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:21.0
occ:1.00
 O B:HOH961 1.9 21.8 1.0
O B:HOH919 2.0 16.5 1.0
O B:HOH920 2.1 17.2 1.0
O B:HOH1002 2.1 19.8 1.0
OD1 B:ASP564 2.1 26.2 1.0
O B:HOH1012 2.1 21.4 1.0
CG B:ASP564 3.0 25.3 1.0
OD2 B:ASP564 3.3 25.2 1.0
ZN B:ZN801 3.8 28.1 1.0
O B:HOH947 3.8 28.4 1.0
O B:HOH1058 3.8 59.2 1.0
OE2 B:GLU592 4.1 26.2 1.0
NE2 B:HIS595 4.1 21.4 1.0
CD2 B:HIS563 4.2 21.2 1.0
OG1 B:THR633 4.2 26.4 1.0
O B:HIS563 4.2 27.0 1.0
CD2 B:HIS567 4.3 26.3 1.0
O B:HOH985 4.3 24.6 1.0
CD2 B:HIS595 4.4 22.6 1.0
OD2 B:ASP674 4.4 25.7 1.0
NE2 B:HIS567 4.4 24.4 1.0
CB B:ASP564 4.4 23.0 1.0
NE2 B:HIS563 4.5 21.0 1.0
O B:THR633 4.6 23.6 1.0
CD2 B:HIS525 4.6 20.3 1.0
CB B:THR633 4.7 24.9 1.0
NE2 B:HIS525 4.7 25.4 1.0
CA B:ASP564 4.7 24.5 1.0
CG B:GLU592 4.8 26.0 1.0
CD B:GLU592 4.9 26.4 1.0

Magnesium binding site 3 out of 4 in 5sj3

Go back to Magnesium Binding Sites List in 5sj3
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone


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 [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:25.5
occ:1.00
 O C:HOH950 2.0 28.7 1.0
OD1 C:ASP564 2.0 23.4 1.0
O C:HOH953 2.0 19.3 1.0
O C:HOH971 2.0 25.5 1.0
O C:HOH1008 2.1 25.7 1.0
O C:HOH932 2.1 22.8 1.0
CG C:ASP564 3.0 24.0 1.0
OD2 C:ASP564 3.3 22.7 1.0
ZN C:ZN801 3.8 29.4 1.0
O C:HOH965 3.8 39.1 1.0
OE2 C:GLU592 4.0 31.6 1.0
NE2 C:HIS595 4.0 28.1 1.0
O C:HOH956 4.2 28.3 1.0
OG1 C:THR633 4.2 27.3 1.0
CD2 C:HIS567 4.3 22.5 1.0
O C:HIS563 4.3 22.4 1.0
CD2 C:HIS563 4.3 21.1 1.0
CD2 C:HIS595 4.3 28.6 1.0
CB C:ASP564 4.4 22.2 1.0
OD2 C:ASP674 4.4 27.1 1.0
O C:THR633 4.4 28.8 1.0
NE2 C:HIS567 4.5 23.8 1.0
CD2 C:HIS525 4.6 28.5 1.0
NE2 C:HIS525 4.7 29.9 1.0
CB C:THR633 4.7 25.8 1.0
NE2 C:HIS563 4.7 22.5 1.0
CA C:ASP564 4.8 22.7 1.0
CG C:GLU592 4.9 27.8 1.0
CD C:GLU592 4.9 30.3 1.0

Magnesium binding site 4 out of 4 in 5sj3

Go back to Magnesium Binding Sites List in 5sj3
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone


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 [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:32.4
occ:1.00
 O D:HOH941 2.1 31.2 1.0
O D:HOH953 2.1 26.7 1.0
O D:HOH938 2.1 24.9 1.0
O D:HOH952 2.1 27.8 1.0
O D:HOH977 2.1 24.7 1.0
OD1 D:ASP564 2.1 29.6 1.0
CG D:ASP564 3.1 28.1 1.0
OD2 D:ASP564 3.5 34.7 1.0
O D:HOH919 3.7 38.0 1.0
ZN D:ZN801 3.8 35.9 1.0
OE2 D:GLU592 4.0 35.1 1.0
NE2 D:HIS595 4.0 29.7 1.0
O D:HOH988 4.1 33.6 1.0
CD2 D:HIS567 4.2 37.6 1.0
CD2 D:HIS595 4.3 30.8 1.0
CD2 D:HIS563 4.3 24.9 1.0
OG1 D:THR633 4.4 30.9 1.0
NE2 D:HIS567 4.4 33.7 1.0
O D:HIS563 4.4 29.7 1.0
CB D:ASP564 4.5 28.0 1.0
CD2 D:HIS525 4.5 35.1 1.0
OD2 D:ASP674 4.5 31.0 1.0
NE2 D:HIS525 4.6 43.3 1.0
O D:THR633 4.6 38.1 1.0
NE2 D:HIS563 4.7 23.4 1.0
CA D:ASP564 4.8 26.2 1.0
CB D:THR633 4.9 33.8 1.0
CD D:GLU592 4.9 35.8 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 04:17:36 2024

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