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Magnesium in PDB 5skl: Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-2-Methyl-4-(Morpholine-4- Carbonyl)Pyrazole-3-Carboxamide

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-2-Methyl-4-(Morpholine-4- Carbonyl)Pyrazole-3-Carboxamide

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-2-Methyl-4-(Morpholine-4- Carbonyl)Pyrazole-3-Carboxamide:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-2-Methyl-4-(Morpholine-4- Carbonyl)Pyrazole-3-Carboxamide, PDB code: 5skl 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) 35.26 / 2.20
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 134.881, 134.881, 234.277, 90, 90, 120
R / Rfree (%) 18.7 / 23.4

Other elements in 5skl:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-2-Methyl-4-(Morpholine-4- Carbonyl)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 N-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-2-Methyl-4-(Morpholine-4- Carbonyl)Pyrazole-3-Carboxamide (pdb code 5skl). 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 N-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-2-Methyl-4-(Morpholine-4- Carbonyl)Pyrazole-3-Carboxamide, PDB code: 5skl:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5skl

Go back to Magnesium Binding Sites List in 5skl
Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-2-Methyl-4-(Morpholine-4- Carbonyl)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 N-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-2-Methyl-4-(Morpholine-4- Carbonyl)Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:29.5
occ:1.00
 O A:HOH967 1.9 30.4 1.0
O A:HOH987 1.9 27.7 1.0
O A:HOH904 2.0 28.0 1.0
O A:HOH968 2.0 28.9 1.0
OD1 A:ASP564 2.1 30.0 1.0
O A:HOH907 2.1 30.1 1.0
CG A:ASP564 3.1 32.2 1.0
OD2 A:ASP564 3.4 33.6 1.0
ZN A:ZN801 3.8 35.7 1.0
OE2 A:GLU592 3.9 38.1 1.0
O A:HOH957 3.9 45.9 1.0
O A:HOH975 3.9 36.1 1.0
O A:HOH981 4.0 39.6 1.0
NE2 A:HIS595 4.1 34.9 1.0
OG1 A:THR633 4.2 37.3 1.0
O A:HIS563 4.3 32.8 1.0
CD2 A:HIS567 4.3 34.6 1.0
CD2 A:HIS563 4.3 29.1 1.0
CD2 A:HIS595 4.4 35.0 1.0
O A:THR633 4.4 40.9 1.0
CB A:ASP564 4.5 29.7 1.0
NE2 A:HIS567 4.5 32.1 1.0
OD2 A:ASP674 4.5 43.2 1.0
CD2 A:HIS525 4.6 36.8 1.0
NE2 A:HIS525 4.6 34.5 1.0
CB A:THR633 4.7 32.8 1.0
NE2 A:HIS563 4.7 30.1 1.0
CD A:GLU592 4.8 36.4 1.0
CG A:GLU592 4.8 36.2 1.0
CA A:ASP564 4.8 30.7 1.0

Magnesium binding site 2 out of 4 in 5skl

Go back to Magnesium Binding Sites List in 5skl
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-2-Methyl-4-(Morpholine-4- Carbonyl)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 N-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-2-Methyl-4-(Morpholine-4- Carbonyl)Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:28.5
occ:1.00
 O B:HOH943 1.9 28.1 1.0
O B:HOH920 1.9 23.9 1.0
O B:HOH980 2.0 30.6 1.0
O B:HOH961 2.0 23.5 1.0
O B:HOH906 2.1 22.6 1.0
OD1 B:ASP564 2.1 28.8 1.0
CG B:ASP564 3.1 28.9 1.0
OD2 B:ASP564 3.5 29.0 1.0
ZN B:ZN801 3.8 36.0 1.0
O B:HOH991 3.9 41.0 1.0
O B:HOH959 3.9 36.5 1.0
OE2 B:GLU592 3.9 30.6 1.0
NE2 B:HIS595 4.1 33.9 1.0
CD2 B:HIS563 4.2 31.2 1.0
OG1 B:THR633 4.3 30.2 1.0
O B:HOH973 4.3 34.7 1.0
CD2 B:HIS567 4.3 32.5 1.0
CD2 B:HIS595 4.3 35.5 1.0
OD2 B:ASP674 4.3 36.8 1.0
O B:HIS563 4.4 35.5 1.0
NE2 B:HIS567 4.5 34.5 1.0
CB B:ASP564 4.5 30.0 1.0
O B:THR633 4.5 31.3 1.0
CD2 B:HIS525 4.6 32.0 1.0
NE2 B:HIS525 4.6 32.8 1.0
NE2 B:HIS563 4.6 29.6 1.0
CB B:THR633 4.7 31.2 1.0
CG B:GLU592 4.7 33.3 1.0
CD B:GLU592 4.8 33.7 1.0
CA B:ASP564 4.8 30.1 1.0

Magnesium binding site 3 out of 4 in 5skl

Go back to Magnesium Binding Sites List in 5skl
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-2-Methyl-4-(Morpholine-4- Carbonyl)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 N-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-2-Methyl-4-(Morpholine-4- Carbonyl)Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:27.8
occ:1.00
 O C:HOH984 2.0 34.8 1.0
O C:HOH938 2.0 31.5 1.0
O C:HOH992 2.1 28.7 1.0
OD1 C:ASP564 2.1 28.8 1.0
O C:HOH936 2.1 26.5 1.0
O C:HOH960 2.2 26.6 1.0
CG C:ASP564 3.2 29.5 1.0
OD2 C:ASP564 3.6 32.2 1.0
ZN C:ZN801 3.8 37.2 1.0
O C:HOH997 3.9 44.0 1.0
OE2 C:GLU592 4.0 34.6 1.0
NE2 C:HIS595 4.0 29.3 1.0
O C:HOH994 4.1 40.1 1.0
O C:HOH980 4.2 34.8 1.0
CD2 C:HIS567 4.2 33.3 1.0
O C:HIS563 4.2 29.1 1.0
CD2 C:HIS563 4.2 27.1 1.0
OG1 C:THR633 4.2 32.2 1.0
NE2 C:HIS567 4.3 35.5 1.0
CD2 C:HIS595 4.3 28.5 1.0
OD2 C:ASP674 4.4 32.3 1.0
CB C:ASP564 4.5 27.5 1.0
O C:THR633 4.5 36.2 1.0
NE2 C:HIS563 4.6 27.1 1.0
NE2 C:HIS525 4.7 37.9 1.0
CD2 C:HIS525 4.7 36.3 1.0
CB C:THR633 4.7 31.7 1.0
CA C:ASP564 4.8 29.0 1.0
CG C:GLU592 4.8 33.7 1.0
CD C:GLU592 4.8 34.6 1.0

Magnesium binding site 4 out of 4 in 5skl

Go back to Magnesium Binding Sites List in 5skl
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-2-Methyl-4-(Morpholine-4- Carbonyl)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 N-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-2-Methyl-4-(Morpholine-4- Carbonyl)Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:43.8
occ:1.00
 O D:HOH949 1.9 42.6 1.0
O D:HOH941 2.1 34.0 1.0
O D:HOH911 2.2 31.3 1.0
O D:HOH909 2.2 48.7 1.0
O D:HOH908 2.2 43.7 1.0
OD1 D:ASP564 2.2 45.3 1.0
CG D:ASP564 3.2 45.6 1.0
OD2 D:ASP564 3.5 55.0 1.0
O D:HOH952 3.8 47.3 1.0
ZN D:ZN801 3.9 50.8 1.0
OE2 D:GLU592 3.9 47.1 1.0
O D:HOH944 4.0 36.7 1.0
OG1 D:THR633 4.2 41.5 1.0
NE2 D:HIS595 4.2 53.3 1.0
CD2 D:HIS567 4.2 50.4 1.0
OD2 D:ASP674 4.4 53.2 1.0
NE2 D:HIS567 4.4 51.9 1.0
CD2 D:HIS563 4.4 40.0 1.0
CD2 D:HIS595 4.4 50.1 1.0
O D:THR633 4.5 49.7 1.0
CD2 D:HIS525 4.5 49.3 1.0
O D:HIS563 4.6 41.0 1.0
CB D:ASP564 4.6 48.1 1.0
NE2 D:HIS525 4.6 52.6 1.0
CB D:THR633 4.7 45.9 1.0
NE2 D:HIS563 4.8 40.3 1.0
CD D:GLU592 4.9 47.7 1.0
CA D:ASP564 4.9 45.1 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 04:35:11 2024

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