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Magnesium in PDB 5shj: Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-Carboxamide

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-Carboxamide

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-Carboxamide:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-Carboxamide, PDB code: 5shj was solved by C.Joseph, J.Benz, A.Flohr, J.Peters, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.83 / 2.30
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 136.287, 136.287, 235.915, 90, 90, 120
R / Rfree (%) 18.9 / 24.4

Other elements in 5shj:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-Carboxamide 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 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-Carboxamide (pdb code 5shj). 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 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-Carboxamide, PDB code: 5shj:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5shj

Go back to Magnesium Binding Sites List in 5shj
Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-Carboxamide


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 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:25.7
occ:1.00
 O A:HOH981 1.9 22.1 1.0
OD1 A:ASP564 2.0 20.6 1.0
O A:HOH919 2.1 19.8 1.0
O A:HOH923 2.1 19.8 1.0
O A:HOH928 2.1 16.6 1.0
O A:HOH930 2.2 20.9 1.0
CG A:ASP564 3.0 24.0 1.0
OD2 A:ASP564 3.4 27.4 1.0
O A:HOH942 3.9 36.2 1.0
ZN A:ZN801 3.9 30.4 1.0
OE2 A:GLU592 4.0 32.9 1.0
NE2 A:HIS595 4.0 26.1 1.0
O A:HOH959 4.0 22.4 1.0
CD2 A:HIS567 4.3 29.0 1.0
CD2 A:HIS595 4.3 27.8 1.0
CB A:ASP564 4.3 24.2 1.0
O A:HIS563 4.4 23.3 1.0
OG1 A:THR633 4.4 29.1 1.0
CD2 A:HIS563 4.4 24.6 1.0
NE2 A:HIS567 4.4 30.8 1.0
O A:THR633 4.5 27.5 1.0
OD2 A:ASP674 4.5 38.0 1.0
CD2 A:HIS525 4.6 31.2 1.0
NE2 A:HIS525 4.6 31.8 1.0
NE2 A:HIS563 4.7 24.6 1.0
CA A:ASP564 4.7 24.7 1.0
CB A:THR633 4.8 27.1 1.0
CD A:GLU592 4.9 31.7 1.0
CG A:GLU592 4.9 29.3 1.0

Magnesium binding site 2 out of 4 in 5shj

Go back to Magnesium Binding Sites List in 5shj
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-Carboxamide


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 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:17.1
occ:1.00
 O B:HOH918 2.0 18.1 1.0
O B:HOH953 2.0 21.6 1.0
O B:HOH913 2.0 18.2 1.0
O B:HOH978 2.1 15.9 1.0
OD1 B:ASP564 2.1 23.1 1.0
O B:HOH961 2.1 19.6 1.0
CG B:ASP564 3.1 22.6 1.0
OD2 B:ASP564 3.5 24.4 1.0
ZN B:ZN801 3.8 29.0 1.0
OE2 B:GLU592 4.1 26.7 1.0
O B:HOH981 4.2 28.4 1.0
NE2 B:HIS595 4.3 30.1 1.0
CD2 B:HIS567 4.3 25.8 1.0
OG1 B:THR633 4.3 28.4 1.0
O B:HIS563 4.4 23.6 1.0
CD2 B:HIS563 4.4 22.6 1.0
NE2 B:HIS567 4.4 26.1 1.0
OD2 B:ASP674 4.5 28.6 1.0
CB B:ASP564 4.5 20.8 1.0
CD2 B:HIS595 4.5 30.2 1.0
CD2 B:HIS525 4.5 29.5 1.0
NE2 B:HIS525 4.6 29.9 1.0
O B:THR633 4.6 21.7 1.0
NE2 B:HIS563 4.7 25.8 1.0
CB B:THR633 4.7 25.6 1.0
CG B:GLU592 4.8 28.3 1.0
CA B:ASP564 4.9 22.6 1.0
CD B:GLU592 4.9 27.4 1.0

Magnesium binding site 3 out of 4 in 5shj

Go back to Magnesium Binding Sites List in 5shj
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-Carboxamide


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 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:29.2
occ:1.00
 O C:HOH910 1.9 17.8 1.0
O C:HOH924 2.0 34.6 1.0
O C:HOH993 2.0 32.4 1.0
O C:HOH967 2.1 20.8 1.0
OD1 C:ASP564 2.2 22.9 1.0
O C:HOH927 2.2 16.2 1.0
CG C:ASP564 3.2 23.4 1.0
OD2 C:ASP564 3.5 24.0 1.0
ZN C:ZN801 3.8 30.5 1.0
OE2 C:GLU592 3.9 29.9 1.0
O C:HOH939 4.0 40.0 1.0
NE2 C:HIS595 4.1 27.9 1.0
CD2 C:HIS567 4.1 30.8 1.0
OG1 C:THR633 4.2 24.6 1.0
NE2 C:HIS567 4.3 33.2 1.0
OD2 C:ASP674 4.3 25.7 1.0
CD2 C:HIS563 4.4 22.3 1.0
O C:HIS563 4.4 25.0 1.0
CD2 C:HIS595 4.4 29.0 1.0
O C:THR633 4.5 28.1 1.0
CB C:ASP564 4.6 23.8 1.0
O C:HOH959 4.6 43.4 1.0
NE2 C:HIS525 4.7 32.3 1.0
NE2 C:HIS563 4.7 23.3 1.0
CB C:THR633 4.8 25.4 1.0
CD2 C:HIS525 4.8 32.4 1.0
CD C:GLU592 4.8 32.8 1.0
CA C:ASP564 4.9 23.5 1.0
CG C:GLU592 4.9 31.7 1.0

Magnesium binding site 4 out of 4 in 5shj

Go back to Magnesium Binding Sites List in 5shj
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-Carboxamide


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 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:32.5
occ:1.00
 O D:HOH932 1.9 25.5 1.0
O D:HOH919 2.0 23.8 1.0
OD1 D:ASP564 2.1 32.9 1.0
O D:HOH964 2.1 21.1 1.0
O D:HOH921 2.1 17.6 1.0
O D:HOH909 2.1 26.3 1.0
CG D:ASP564 2.9 32.7 1.0
OD2 D:ASP564 3.1 33.8 1.0
ZN D:ZN801 3.6 37.6 1.0
O D:HOH926 3.8 33.2 1.0
OG1 D:THR633 4.1 31.7 1.0
OE2 D:GLU592 4.2 34.4 1.0
CD2 D:HIS563 4.2 24.4 1.0
NE2 D:HIS595 4.2 35.8 1.0
O D:HIS563 4.3 27.6 1.0
O D:HOH963 4.3 36.5 1.0
CB D:ASP564 4.3 30.3 1.0
OD2 D:ASP674 4.4 28.8 1.0
CD2 D:HIS567 4.4 36.5 1.0
CD2 D:HIS595 4.5 35.2 1.0
NE2 D:HIS563 4.5 24.0 1.0
CD2 D:HIS525 4.5 40.7 1.0
O D:THR633 4.6 35.5 1.0
NE2 D:HIS525 4.6 43.7 1.0
NE2 D:HIS567 4.6 36.4 1.0
CB D:THR633 4.7 33.1 1.0
CA D:ASP564 4.7 29.7 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 04:00:18 2024

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