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Magnesium in PDB 5shb: Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One, PDB code: 5shb was solved by C.Joseph, J.Benz, A.Flohr, M.Koerner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.72 / 1.95
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.358, 135.358, 235.61, 90, 90, 120
R / Rfree (%) 18.1 / 21.5

Other elements in 5shb:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One also contains other interesting chemical elements:

Bromine (Br) 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- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One (pdb code 5shb). 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- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One, PDB code: 5shb:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5shb

Go back to Magnesium Binding Sites List in 5shb
Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-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- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:23.3
occ:1.00
 O A:HOH1041 2.0 23.0 1.0
O A:HOH928 2.0 23.7 1.0
O A:HOH949 2.1 18.0 1.0
OD1 A:ASP564 2.1 21.9 1.0
O A:HOH964 2.1 20.6 1.0
O A:HOH940 2.1 19.7 1.0
CG A:ASP564 3.1 23.3 1.0
OD2 A:ASP564 3.5 21.6 1.0
ZN A:ZN801 3.9 27.3 1.0
NE2 A:HIS595 4.0 24.5 1.0
OE2 A:GLU592 4.0 28.6 1.0
O A:HOH1008 4.2 23.3 1.0
OG1 A:THR633 4.2 24.5 1.0
CD2 A:HIS567 4.2 25.4 1.0
O A:HOH980 4.3 34.5 1.0
CD2 A:HIS595 4.3 23.3 1.0
CD2 A:HIS563 4.3 20.9 1.0
O A:HIS563 4.3 25.2 1.0
NE2 A:HIS567 4.4 25.8 1.0
OD2 A:ASP674 4.4 26.4 1.0
CB A:ASP564 4.4 23.9 1.0
O A:THR633 4.5 24.9 1.0
NE2 A:HIS525 4.6 25.1 1.0
NE2 A:HIS563 4.6 22.7 1.0
CD2 A:HIS525 4.7 23.9 1.0
CB A:THR633 4.7 24.8 1.0
BR20 A:JCJ803 4.8 43.2 1.0
CA A:ASP564 4.8 24.1 1.0
CG A:GLU592 4.8 25.9 1.0
CD A:GLU592 4.8 27.3 1.0

Magnesium binding site 2 out of 4 in 5shb

Go back to Magnesium Binding Sites List in 5shb
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-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- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:19.7
occ:1.00
 O B:HOH961 2.0 19.2 1.0
O B:HOH1023 2.0 18.5 1.0
O B:HOH951 2.1 20.7 1.0
OD1 B:ASP564 2.1 21.3 1.0
O B:HOH909 2.1 19.4 1.0
O B:HOH1033 2.1 21.8 1.0
CG B:ASP564 3.1 21.1 1.0
OD2 B:ASP564 3.4 20.7 1.0
ZN B:ZN801 3.8 25.1 1.0
NE2 B:HIS595 4.1 23.8 1.0
OE2 B:GLU592 4.1 27.7 1.0
O B:HIS563 4.2 22.6 1.0
CD2 B:HIS563 4.2 21.7 1.0
O B:HOH1022 4.2 23.2 1.0
OG1 B:THR633 4.2 23.3 1.0
CD2 B:HIS567 4.2 25.0 1.0
O B:HOH1006 4.3 30.7 1.0
CD2 B:HIS595 4.3 23.5 1.0
NE2 B:HIS567 4.3 23.9 1.0
OD2 B:ASP674 4.4 22.0 1.0
CB B:ASP564 4.4 20.6 1.0
O B:THR633 4.5 23.3 1.0
NE2 B:HIS563 4.6 21.0 1.0
CD2 B:HIS525 4.7 25.6 1.0
CB B:THR633 4.7 23.4 1.0
NE2 B:HIS525 4.7 26.1 1.0
CA B:ASP564 4.8 21.4 1.0
CG B:GLU592 4.8 23.2 1.0
BR20 B:JCJ803 4.8 42.8 1.0
CD B:GLU592 4.9 23.9 1.0

Magnesium binding site 3 out of 4 in 5shb

Go back to Magnesium Binding Sites List in 5shb
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-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- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:23.9
occ:1.00
 OD1 C:ASP564 2.0 23.8 1.0
O C:HOH933 2.1 21.4 1.0
O C:HOH1015 2.1 21.2 1.0
O C:HOH1049 2.1 25.2 1.0
O C:HOH906 2.1 17.8 1.0
O C:HOH936 2.2 21.5 1.0
CG C:ASP564 3.1 22.8 1.0
OD2 C:ASP564 3.4 22.3 1.0
ZN C:ZN801 3.8 26.5 1.0
OE2 C:GLU592 4.1 29.2 1.0
NE2 C:HIS595 4.1 25.2 1.0
O C:HOH1034 4.2 26.3 1.0
OG1 C:THR633 4.2 23.7 1.0
CD2 C:HIS563 4.2 24.3 1.0
O C:HIS563 4.2 24.4 1.0
O C:HOH1035 4.2 30.2 1.0
CD2 C:HIS567 4.2 27.3 1.0
CD2 C:HIS595 4.3 24.6 1.0
OD2 C:ASP674 4.3 25.4 1.0
O C:THR633 4.4 24.4 1.0
CB C:ASP564 4.4 21.9 1.0
NE2 C:HIS567 4.4 27.1 1.0
NE2 C:HIS563 4.6 25.3 1.0
CB C:THR633 4.7 23.7 1.0
NE2 C:HIS525 4.7 27.3 1.0
CD2 C:HIS525 4.7 27.5 1.0
CA C:ASP564 4.7 23.3 1.0
CG C:GLU592 4.8 26.9 1.0
BR20 C:JCJ803 4.8 44.5 1.0
CD C:GLU592 4.8 28.3 1.0

Magnesium binding site 4 out of 4 in 5shb

Go back to Magnesium Binding Sites List in 5shb
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-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- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:29.7
occ:1.00
 O D:HOH924 2.0 28.4 1.0
O D:HOH973 2.1 23.7 1.0
OD1 D:ASP564 2.1 28.4 1.0
O D:HOH1002 2.1 28.9 1.0
O D:HOH908 2.2 23.2 1.0
O D:HOH913 2.2 28.9 1.0
CG D:ASP564 3.1 26.8 1.0
OD2 D:ASP564 3.5 26.0 1.0
OE2 D:GLU592 3.9 31.0 1.0
ZN D:ZN801 3.9 31.1 1.0
NE2 D:HIS595 4.0 31.2 1.0
O D:HOH982 4.1 35.9 1.0
O D:HOH980 4.1 27.6 1.0
CD2 D:HIS567 4.2 31.3 1.0
OG1 D:THR633 4.2 29.3 1.0
CD2 D:HIS595 4.2 29.4 1.0
CD2 D:HIS563 4.3 26.6 1.0
O D:HIS563 4.3 26.4 1.0
NE2 D:HIS567 4.3 29.2 1.0
OD2 D:ASP674 4.4 27.2 1.0
CB D:ASP564 4.5 26.7 1.0
O D:THR633 4.5 31.4 1.0
CB D:THR633 4.7 30.2 1.0
CD2 D:HIS525 4.7 32.1 1.0
NE2 D:HIS563 4.7 24.6 1.0
NE2 D:HIS525 4.7 33.5 1.0
CA D:ASP564 4.8 26.9 1.0
CD D:GLU592 4.8 31.3 1.0
CG D:GLU592 4.8 30.8 1.0
BR20 D:JCJ803 4.8 47.7 1.0
O D:HOH1013 5.0 39.4 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: Tue Aug 12 19:47:22 2025

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