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Magnesium in PDB 5sg7: Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2-Fluorophenyl)Pyrazol-3-Yl]-1-[3-(Trifluoromethyl)Phenyl]Pyridazin- 4-One

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2-Fluorophenyl)Pyrazol-3-Yl]-1-[3-(Trifluoromethyl)Phenyl]Pyridazin- 4-One

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

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2-Fluorophenyl)Pyrazol-3-Yl]-1-[3-(Trifluoromethyl)Phenyl]Pyridazin- 4-One, PDB code: 5sg7 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) 41.74 / 2.30
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 136.348, 136.348, 236.151, 90, 90, 120
R / Rfree (%) 17.3 / 23

Other elements in 5sg7:

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

Fluorine (F) 16 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- (2-Fluorophenyl)Pyrazol-3-Yl]-1-[3-(Trifluoromethyl)Phenyl]Pyridazin- 4-One (pdb code 5sg7). 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- (2-Fluorophenyl)Pyrazol-3-Yl]-1-[3-(Trifluoromethyl)Phenyl]Pyridazin- 4-One, PDB code: 5sg7:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5sg7

Go back to Magnesium Binding Sites List in 5sg7
Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2-Fluorophenyl)Pyrazol-3-Yl]-1-[3-(Trifluoromethyl)Phenyl]Pyridazin- 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- (2-Fluorophenyl)Pyrazol-3-Yl]-1-[3-(Trifluoromethyl)Phenyl]Pyridazin- 4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg803

b:11.1
occ:1.00
 O A:HOH978 1.8 21.1 1.0
O A:HOH924 1.9 18.3 1.0
O A:HOH962 1.9 23.0 1.0
OD1 A:ASP564 2.0 20.5 1.0
O A:HOH944 2.0 23.1 1.0
O A:HOH932 2.1 20.3 1.0
CG A:ASP564 3.0 22.2 1.0
OD2 A:ASP564 3.4 26.2 1.0
ZN A:ZN802 3.9 29.4 1.0
NE2 A:HIS595 4.0 24.3 1.0
O A:HOH971 4.0 26.4 1.0
OE2 A:GLU592 4.1 31.8 1.0
O A:HIS563 4.1 23.0 1.0
CD2 A:HIS563 4.3 20.3 1.0
CD2 A:HIS567 4.3 32.2 1.0
CD2 A:HIS595 4.3 24.9 1.0
OG1 A:THR633 4.4 26.9 1.0
CB A:ASP564 4.4 21.7 1.0
NE2 A:HIS567 4.4 32.7 1.0
O A:THR633 4.5 33.4 1.0
OD2 A:ASP674 4.6 36.2 1.0
O A:HOH1013 4.6 45.9 1.0
CD2 A:HIS525 4.6 30.5 1.0
NE2 A:HIS563 4.7 19.7 1.0
NE2 A:HIS525 4.7 32.8 1.0
CB A:THR633 4.7 27.5 1.0
CA A:ASP564 4.8 22.3 1.0
CG A:GLU592 4.8 30.1 1.0
CD A:GLU592 4.9 31.5 1.0

Magnesium binding site 2 out of 4 in 5sg7

Go back to Magnesium Binding Sites List in 5sg7
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2-Fluorophenyl)Pyrazol-3-Yl]-1-[3-(Trifluoromethyl)Phenyl]Pyridazin- 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- (2-Fluorophenyl)Pyrazol-3-Yl]-1-[3-(Trifluoromethyl)Phenyl]Pyridazin- 4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg803

b:9.7
occ:1.00
 O B:HOH994 1.9 23.5 1.0
O B:HOH925 1.9 17.1 1.0
O B:HOH922 2.0 17.5 1.0
O B:HOH924 2.1 20.0 1.0
O B:HOH967 2.1 14.7 1.0
OD1 B:ASP564 2.1 23.8 1.0
CG B:ASP564 3.1 22.3 1.0
OD2 B:ASP564 3.3 25.3 1.0
ZN B:ZN802 3.8 28.2 1.0
O B:HOH960 3.8 30.8 1.0
OE2 B:GLU592 4.0 26.8 1.0
O B:HOH975 4.2 45.6 1.0
NE2 B:HIS595 4.2 24.8 1.0
O B:HOH992 4.3 40.1 1.0
CD2 B:HIS567 4.3 27.2 1.0
OG1 B:THR633 4.3 24.0 1.0
NE2 B:HIS567 4.3 28.1 1.0
CD2 B:HIS563 4.3 18.4 1.0
O B:HIS563 4.3 23.4 1.0
OD2 B:ASP674 4.4 24.0 1.0
CB B:ASP564 4.4 20.5 1.0
CD2 B:HIS595 4.5 25.1 1.0
CD2 B:HIS525 4.6 27.5 1.0
O B:THR633 4.6 25.3 1.0
NE2 B:HIS563 4.7 18.1 1.0
NE2 B:HIS525 4.7 27.2 1.0
CB B:THR633 4.7 24.6 1.0
CA B:ASP564 4.8 20.7 1.0
CD B:GLU592 4.9 27.0 1.0
CG B:GLU592 4.9 27.3 1.0

Magnesium binding site 3 out of 4 in 5sg7

Go back to Magnesium Binding Sites List in 5sg7
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2-Fluorophenyl)Pyrazol-3-Yl]-1-[3-(Trifluoromethyl)Phenyl]Pyridazin- 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- (2-Fluorophenyl)Pyrazol-3-Yl]-1-[3-(Trifluoromethyl)Phenyl]Pyridazin- 4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg803

b:9.8
occ:1.00
 O C:HOH942 1.8 18.7 1.0
O C:HOH923 2.0 20.0 1.0
OD1 C:ASP564 2.0 21.9 1.0
O C:HOH976 2.0 28.7 1.0
O C:HOH956 2.1 19.9 1.0
O C:HOH988 2.2 20.1 1.0
CG C:ASP564 3.0 21.7 1.0
OD2 C:ASP564 3.5 23.3 1.0
ZN C:ZN802 3.9 28.1 1.0
NE2 C:HIS595 4.0 23.0 1.0
CD2 C:HIS567 4.0 29.2 1.0
OE2 C:GLU592 4.1 30.7 1.0
O C:HOH959 4.1 32.5 1.0
NE2 C:HIS567 4.2 30.6 1.0
O C:HIS563 4.2 20.6 1.0
CD2 C:HIS595 4.3 23.6 1.0
CD2 C:HIS563 4.4 21.6 1.0
CB C:ASP564 4.4 20.9 1.0
OD2 C:ASP674 4.4 29.6 1.0
O C:HOH985 4.4 51.6 1.0
OG1 C:THR633 4.5 23.2 1.0
CD2 C:HIS525 4.6 31.7 1.0
NE2 C:HIS525 4.6 32.6 1.0
O C:THR633 4.7 25.9 1.0
CA C:ASP564 4.8 21.0 1.0
CG C:GLU592 4.8 28.7 1.0
NE2 C:HIS563 4.9 21.7 1.0
CD C:GLU592 4.9 32.8 1.0
CB C:THR633 4.9 25.2 1.0

Magnesium binding site 4 out of 4 in 5sg7

Go back to Magnesium Binding Sites List in 5sg7
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2-Fluorophenyl)Pyrazol-3-Yl]-1-[3-(Trifluoromethyl)Phenyl]Pyridazin- 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- (2-Fluorophenyl)Pyrazol-3-Yl]-1-[3-(Trifluoromethyl)Phenyl]Pyridazin- 4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg803

b:21.1
occ:1.00
 O D:HOH916 1.8 23.3 1.0
O D:HOH938 1.9 26.5 1.0
O D:HOH958 1.9 31.9 1.0
O D:HOH929 2.0 27.7 1.0
O D:HOH941 2.0 26.9 1.0
OD1 D:ASP564 2.1 35.1 1.0
CG D:ASP564 3.0 34.4 1.0
OD2 D:ASP564 3.3 40.7 1.0
ZN D:ZN802 3.8 36.5 1.0
O D:HOH942 3.8 32.8 1.0
OE2 D:GLU592 3.9 44.1 1.0
NE2 D:HIS595 4.1 35.2 1.0
CD2 D:HIS563 4.2 29.1 1.0
O D:HOH972 4.3 40.5 1.0
CD2 D:HIS567 4.3 37.3 1.0
O D:HIS563 4.3 29.9 1.0
OG1 D:THR633 4.4 31.0 1.0
CD2 D:HIS595 4.4 34.0 1.0
CB D:ASP564 4.4 30.1 1.0
OD2 D:ASP674 4.4 37.7 1.0
NE2 D:HIS567 4.5 39.0 1.0
NE2 D:HIS525 4.6 45.0 1.0
CD2 D:HIS525 4.6 44.5 1.0
NE2 D:HIS563 4.6 28.2 1.0
O D:THR633 4.6 35.7 1.0
CA D:ASP564 4.7 31.0 1.0
CB D:THR633 4.8 31.1 1.0
CD D:GLU592 4.9 40.4 1.0
CG D:GLU592 5.0 38.7 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 03:43:44 2024

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