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Magnesium in PDB 5shl: Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine, PDB code: 5shl was solved by C.Joseph, J.Benz, A.Flohr, K.Groebke-Zbinden, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.45 / 2.35
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.094, 135.094, 234.437, 90, 90, 120
R / Rfree (%) 17.5 / 23.7

Other elements in 5shl:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine also contains other interesting chemical elements:

Chlorine (Cl) 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 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine (pdb code 5shl). 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 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine, PDB code: 5shl:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5shl

Go back to Magnesium Binding Sites List in 5shl
Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine


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 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:39.4
occ:1.00
 O A:HOH949 1.9 37.4 1.0
O A:HOH914 2.0 31.0 1.0
O A:HOH919 2.0 34.2 1.0
OD1 A:ASP564 2.1 40.5 1.0
O A:HOH932 2.1 37.7 1.0
O A:HOH925 2.2 36.8 1.0
CG A:ASP564 3.1 40.9 1.0
OD2 A:ASP564 3.4 41.7 1.0
O A:HOH911 3.9 50.1 1.0
ZN A:ZN801 3.9 46.8 1.0
NE2 A:HIS595 4.0 40.1 1.0
OE2 A:GLU592 4.0 54.3 1.0
O A:HOH921 4.1 37.6 1.0
CD2 A:HIS567 4.2 37.5 1.0
CD2 A:HIS595 4.3 40.0 1.0
OG1 A:THR633 4.3 45.1 1.0
NE2 A:HIS567 4.4 41.1 1.0
O A:HIS563 4.4 40.6 1.0
CB A:ASP564 4.4 36.7 1.0
CD2 A:HIS563 4.4 34.9 1.0
O A:THR633 4.5 42.3 1.0
NE2 A:HIS525 4.5 42.7 1.0
CD2 A:HIS525 4.6 41.7 1.0
OD2 A:ASP674 4.7 54.5 1.0
NE2 A:HIS563 4.7 34.9 1.0
CB A:THR633 4.7 40.1 1.0
CA A:ASP564 4.8 38.2 1.0
CG A:GLU592 4.8 42.7 1.0
CD A:GLU592 4.8 46.2 1.0

Magnesium binding site 2 out of 4 in 5shl

Go back to Magnesium Binding Sites List in 5shl
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine


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 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:35.5
occ:1.00
 O B:HOH924 1.9 35.4 1.0
O B:HOH933 1.9 27.6 1.0
O B:HOH936 2.0 35.3 1.0
O B:HOH956 2.1 29.2 1.0
OD1 B:ASP564 2.1 43.9 1.0
O B:HOH903 2.1 29.1 1.0
CG B:ASP564 3.1 39.4 1.0
OD2 B:ASP564 3.5 45.2 1.0
OE2 B:GLU592 3.8 43.9 1.0
ZN B:ZN801 3.8 45.3 1.0
NE2 B:HIS595 4.0 43.7 1.0
O B:HOH950 4.0 38.1 1.0
O B:HOH929 4.1 47.0 1.0
CD2 B:HIS567 4.3 38.8 1.0
OG1 B:THR633 4.3 43.8 1.0
CD2 B:HIS563 4.3 37.7 1.0
CD2 B:HIS595 4.3 50.4 1.0
O B:HIS563 4.4 42.0 1.0
NE2 B:HIS567 4.4 42.1 1.0
OD2 B:ASP674 4.4 42.5 1.0
O B:THR633 4.5 34.9 1.0
CB B:ASP564 4.5 38.2 1.0
CD2 B:HIS525 4.6 42.2 1.0
NE2 B:HIS563 4.6 37.0 1.0
CD B:GLU592 4.7 39.7 1.0
NE2 B:HIS525 4.7 40.7 1.0
CG B:GLU592 4.7 41.3 1.0
CB B:THR633 4.8 45.8 1.0
CA B:ASP564 4.8 40.4 1.0

Magnesium binding site 3 out of 4 in 5shl

Go back to Magnesium Binding Sites List in 5shl
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine


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 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:38.7
occ:1.00
 O C:HOH937 1.9 36.6 1.0
O C:HOH920 2.0 36.4 1.0
O C:HOH930 2.1 36.8 1.0
O C:HOH927 2.2 31.4 1.0
OD1 C:ASP564 2.2 42.5 1.0
O C:HOH953 2.3 37.5 1.0
CG C:ASP564 3.1 39.2 1.0
OD2 C:ASP564 3.3 39.8 1.0
ZN C:ZN801 3.7 46.0 1.0
O C:HOH928 3.8 47.7 1.0
NE2 C:HIS595 4.1 44.4 1.0
OE2 C:GLU592 4.2 45.4 1.0
CD2 C:HIS567 4.2 40.9 1.0
O C:HOH934 4.2 39.9 1.0
CD2 C:HIS563 4.3 35.1 1.0
NE2 C:HIS567 4.4 43.4 1.0
OD2 C:ASP674 4.4 40.9 1.0
O C:HIS563 4.4 39.5 1.0
OG1 C:THR633 4.4 38.4 1.0
CD2 C:HIS595 4.4 41.4 1.0
CB C:ASP564 4.5 37.7 1.0
O C:THR633 4.5 39.7 1.0
NE2 C:HIS563 4.6 35.3 1.0
CD2 C:HIS525 4.7 45.1 1.0
NE2 C:HIS525 4.7 46.4 1.0
CB C:THR633 4.7 43.3 1.0
CA C:ASP564 4.8 38.1 1.0
CG C:GLU592 4.9 42.3 1.0
CD C:GLU592 5.0 44.5 1.0

Magnesium binding site 4 out of 4 in 5shl

Go back to Magnesium Binding Sites List in 5shl
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine


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 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:59.0
occ:1.00
 O D:HOH905 2.1 47.5 1.0
O D:HOH916 2.1 44.3 1.0
O D:HOH920 2.1 41.1 1.0
OD1 D:ASP564 2.2 60.7 1.0
O D:HOH902 2.2 55.9 1.0
O D:HOH913 2.2 45.5 1.0
CG D:ASP564 3.1 59.3 1.0
OD2 D:ASP564 3.4 62.8 1.0
ZN D:ZN801 3.7 62.5 1.0
O D:HOH918 3.9 53.8 1.0
OE2 D:GLU592 3.9 57.0 1.0
NE2 D:HIS595 4.0 56.4 1.0
O D:HOH915 4.0 40.1 1.0
O D:HIS563 4.2 50.8 1.0
CD2 D:HIS595 4.2 60.7 1.0
CD2 D:HIS563 4.2 52.6 1.0
OG1 D:THR633 4.3 60.3 1.0
CD2 D:HIS567 4.3 59.6 1.0
CB D:ASP564 4.4 57.4 1.0
O D:THR633 4.5 60.0 1.0
NE2 D:HIS567 4.5 63.7 1.0
CD2 D:HIS525 4.6 66.6 1.0
NE2 D:HIS563 4.6 48.0 1.0
CB D:THR633 4.6 54.5 1.0
CA D:ASP564 4.7 57.2 1.0
NE2 D:HIS525 4.8 64.9 1.0
OD2 D:ASP674 4.8 71.5 1.0
CD D:GLU592 4.9 54.9 1.0
O D:HOH923 4.9 55.9 1.0
OD1 D:ASP674 4.9 56.9 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 04:00:20 2024

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