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Magnesium in PDB 5sjc: Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2,5-Dimethyl-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl)Pyrazole- 3-Carboxamide

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2,5-Dimethyl-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl)Pyrazole- 3-Carboxamide

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2,5-Dimethyl-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl)Pyrazole- 3-Carboxamide:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2,5-Dimethyl-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl)Pyrazole- 3-Carboxamide, PDB code: 5sjc 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) 49.92 / 2.08
Space group I 2 3
Cell size a, b, c (Å), α, β, γ (°) 141.205, 141.205, 141.205, 90, 90, 90
R / Rfree (%) 17.6 / 20

Other elements in 5sjc:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2,5-Dimethyl-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl)Pyrazole- 3-Carboxamide also contains other interesting chemical elements:

Zinc (Zn) 2 atoms
Chlorine (Cl) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2,5-Dimethyl-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl)Pyrazole- 3-Carboxamide (pdb code 5sjc). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2,5-Dimethyl-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl)Pyrazole- 3-Carboxamide, PDB code: 5sjc:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 5sjc

Go back to Magnesium Binding Sites List in 5sjc
Magnesium binding site 1 out of 2 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2,5-Dimethyl-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl)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- Chloro-2,5-Dimethyl-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl)Pyrazole- 3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg803

b:59.2
occ:1.00
 O A:HOH1011 2.2 46.4 1.0
NE2 A:HIS525 2.3 42.7 1.0
O A:HOH1017 2.3 56.7 1.0
O A:HOH1018 2.3 40.2 1.0
CD2 A:HIS525 3.2 40.3 1.0
CE1 A:HIS525 3.2 41.8 1.0
O A:HOH954 3.6 33.6 1.0
O A:HOH960 3.7 48.2 1.0
O A:HOH1009 3.7 45.6 1.0
MG A:MG804 4.0 41.5 0.5
ZN A:ZN802 4.0 33.8 0.5
O A:HOH1043 4.1 61.2 1.0
ZN A:ZN801 4.1 40.0 1.0
ND1 A:HIS525 4.3 42.7 1.0
O A:HOH955 4.3 39.5 1.0
CG A:HIS525 4.3 39.2 1.0
OD2 A:ASP674 4.4 42.4 1.0
OD2 A:ASP564 4.5 37.4 1.0
O A:HOH1014 4.6 44.5 1.0
CE2 A:TYR524 4.7 43.7 1.0
OD1 A:ASP674 4.9 35.5 1.0
C20 A:K0R805 4.9 54.1 1.0
O A:HOH990 5.0 34.4 1.0
OD1 A:ASP564 5.0 35.5 1.0
CG A:ASP674 5.0 37.0 1.0

Magnesium binding site 2 out of 2 in 5sjc

Go back to Magnesium Binding Sites List in 5sjc
Magnesium binding site 2 out of 2 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2,5-Dimethyl-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl)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- Chloro-2,5-Dimethyl-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl)Pyrazole- 3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg804

b:41.5
occ:0.50
 ZN A:ZN802 0.1 33.8 0.5
O A:HOH990 2.0 34.4 1.0
O A:HOH1018 2.0 40.2 1.0
O A:HOH944 2.1 38.6 1.0
O A:HOH954 2.1 33.6 1.0
O A:HOH955 2.1 39.5 1.0
OD1 A:ASP564 2.1 35.5 1.0
CG A:ASP564 3.1 36.4 1.0
OD2 A:ASP564 3.5 37.4 1.0
O A:HOH1017 3.8 56.7 1.0
ZN A:ZN801 3.8 40.0 1.0
MG A:MG803 4.0 59.2 1.0
NE2 A:HIS595 4.0 38.0 1.0
O A:HOH960 4.0 48.2 1.0
OE2 A:GLU592 4.0 39.8 1.0
O A:HOH1011 4.1 46.4 1.0
OG1 A:THR633 4.1 36.8 1.0
CD2 A:HIS563 4.2 34.1 1.0
CD2 A:HIS567 4.2 41.7 1.0
CD2 A:HIS595 4.3 38.6 1.0
O A:HIS563 4.4 37.8 1.0
OD2 A:ASP674 4.4 42.4 1.0
O A:THR633 4.5 42.7 1.0
CB A:ASP564 4.5 37.0 1.0
NE2 A:HIS567 4.5 42.6 1.0
NE2 A:HIS563 4.6 35.2 1.0
CB A:THR633 4.6 39.0 1.0
CD2 A:HIS525 4.8 40.3 1.0
CA A:ASP564 4.8 36.4 1.0
CG A:GLU592 4.8 39.8 1.0
O A:HOH1014 4.8 44.5 1.0
CD A:GLU592 4.9 42.4 1.0
NE2 A:HIS525 4.9 42.7 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 04:21:22 2024

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