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Magnesium in PDB 5sk5: Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-4-(Morpholine-4-Carbonyl)-N-(2-Phenylimidazo[1,2-A]Pyridin-7- Yl)Pyrazole-3-Carboxamide, Space Group H3

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-4-(Morpholine-4-Carbonyl)-N-(2-Phenylimidazo[1,2-A]Pyridin-7- Yl)Pyrazole-3-Carboxamide, Space Group H3

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-4-(Morpholine-4-Carbonyl)-N-(2-Phenylimidazo[1,2-A]Pyridin-7- Yl)Pyrazole-3-Carboxamide, Space Group H3:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-4-(Morpholine-4-Carbonyl)-N-(2-Phenylimidazo[1,2-A]Pyridin-7- Yl)Pyrazole-3-Carboxamide, Space Group H3, PDB code: 5sk5 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) 41.47 / 1.95
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.249, 135.249, 235.312, 90, 90, 120
R / Rfree (%) 18.9 / 22.2

Other elements in 5sk5:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-4-(Morpholine-4-Carbonyl)-N-(2-Phenylimidazo[1,2-A]Pyridin-7- Yl)Pyrazole-3-Carboxamide, Space Group H3 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 2- Methyl-4-(Morpholine-4-Carbonyl)-N-(2-Phenylimidazo[1,2-A]Pyridin-7- Yl)Pyrazole-3-Carboxamide, Space Group H3 (pdb code 5sk5). 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 2- Methyl-4-(Morpholine-4-Carbonyl)-N-(2-Phenylimidazo[1,2-A]Pyridin-7- Yl)Pyrazole-3-Carboxamide, Space Group H3, PDB code: 5sk5:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5sk5

Go back to Magnesium Binding Sites List in 5sk5
Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-4-(Morpholine-4-Carbonyl)-N-(2-Phenylimidazo[1,2-A]Pyridin-7- Yl)Pyrazole-3-Carboxamide, Space Group H3


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 2- Methyl-4-(Morpholine-4-Carbonyl)-N-(2-Phenylimidazo[1,2-A]Pyridin-7- Yl)Pyrazole-3-Carboxamide, Space Group H3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:22.1
occ:1.00
 O A:HOH1020 2.0 22.6 1.0
O A:HOH938 2.0 20.2 1.0
O A:HOH956 2.0 20.4 1.0
OD1 A:ASP564 2.0 21.8 1.0
O A:HOH970 2.1 20.1 1.0
O A:HOH942 2.2 20.8 1.0
CG A:ASP564 3.1 22.7 1.0
OD2 A:ASP564 3.4 21.9 1.0
ZN A:ZN801 3.8 27.5 1.0
O A:HOH1011 4.0 29.6 1.0
OE2 A:GLU592 4.1 28.6 1.0
NE2 A:HIS595 4.1 25.1 1.0
OG1 A:THR633 4.2 26.2 1.0
CD2 A:HIS567 4.3 25.0 1.0
O A:HIS563 4.3 24.3 1.0
O A:HOH1000 4.3 27.0 1.0
CD2 A:HIS563 4.3 23.2 1.0
CD2 A:HIS595 4.4 24.7 1.0
CB A:ASP564 4.4 22.6 1.0
OD2 A:ASP674 4.5 29.1 1.0
NE2 A:HIS567 4.5 25.3 1.0
O A:THR633 4.5 27.5 1.0
CD2 A:HIS525 4.7 26.0 1.0
NE2 A:HIS525 4.7 25.2 1.0
CB A:THR633 4.7 26.1 1.0
NE2 A:HIS563 4.7 23.4 1.0
CG A:GLU592 4.8 25.5 1.0
CA A:ASP564 4.8 22.8 1.0
CD A:GLU592 4.8 27.1 1.0

Magnesium binding site 2 out of 4 in 5sk5

Go back to Magnesium Binding Sites List in 5sk5
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-4-(Morpholine-4-Carbonyl)-N-(2-Phenylimidazo[1,2-A]Pyridin-7- Yl)Pyrazole-3-Carboxamide, Space Group H3


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 2- Methyl-4-(Morpholine-4-Carbonyl)-N-(2-Phenylimidazo[1,2-A]Pyridin-7- Yl)Pyrazole-3-Carboxamide, Space Group H3 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:18.7
occ:1.00
 O B:HOH970 2.0 19.7 1.0
O B:HOH913 2.0 18.2 1.0
O B:HOH1001 2.0 20.0 1.0
O B:HOH912 2.1 19.5 1.0
OD1 B:ASP564 2.1 21.4 1.0
O B:HOH1000 2.1 17.7 1.0
CG B:ASP564 3.1 20.4 1.0
OD2 B:ASP564 3.4 21.6 1.0
ZN B:ZN801 3.7 26.0 1.0
O B:HOH1033 4.0 36.4 1.0
O B:HOH985 4.0 30.2 1.0
OE2 B:GLU592 4.0 27.2 1.0
NE2 B:HIS595 4.1 20.7 1.0
CD2 B:HIS563 4.2 20.0 1.0
OG1 B:THR633 4.2 23.2 1.0
O B:HIS563 4.2 24.2 1.0
OD2 B:ASP674 4.3 23.3 1.0
CD2 B:HIS595 4.3 21.2 1.0
CD2 B:HIS567 4.3 22.6 1.0
CB B:ASP564 4.4 20.1 1.0
O B:HOH1013 4.4 27.6 1.0
NE2 B:HIS563 4.5 19.7 1.0
NE2 B:HIS567 4.5 22.3 1.0
O B:THR633 4.5 22.1 1.0
CD2 B:HIS525 4.6 22.8 1.0
NE2 B:HIS525 4.6 23.2 1.0
CB B:THR633 4.7 23.9 1.0
CA B:ASP564 4.7 20.8 1.0
CG B:GLU592 4.8 25.1 1.0
CD B:GLU592 4.9 25.2 1.0

Magnesium binding site 3 out of 4 in 5sk5

Go back to Magnesium Binding Sites List in 5sk5
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-4-(Morpholine-4-Carbonyl)-N-(2-Phenylimidazo[1,2-A]Pyridin-7- Yl)Pyrazole-3-Carboxamide, Space Group H3


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 2- Methyl-4-(Morpholine-4-Carbonyl)-N-(2-Phenylimidazo[1,2-A]Pyridin-7- Yl)Pyrazole-3-Carboxamide, Space Group H3 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:24.0
occ:1.00
 O C:HOH1016 2.0 22.4 1.0
O C:HOH945 2.0 24.7 1.0
OD1 C:ASP564 2.1 22.0 1.0
O C:HOH1027 2.1 20.6 1.0
O C:HOH952 2.1 20.6 1.0
O C:HOH914 2.1 21.2 1.0
CG C:ASP564 3.1 21.5 1.0
OD2 C:ASP564 3.5 22.2 1.0
ZN C:ZN801 3.8 27.7 1.0
O C:HOH1025 4.0 31.4 1.0
OE2 C:GLU592 4.1 26.6 1.0
NE2 C:HIS595 4.1 23.3 1.0
O C:HOH1033 4.2 37.9 1.0
OG1 C:THR633 4.2 23.6 1.0
CD2 C:HIS567 4.2 24.5 1.0
O C:HIS563 4.2 21.9 1.0
CD2 C:HIS563 4.2 23.5 1.0
O C:HOH1022 4.3 30.5 1.0
CD2 C:HIS595 4.3 23.0 1.0
OD2 C:ASP674 4.3 30.6 1.0
NE2 C:HIS567 4.4 23.5 1.0
CB C:ASP564 4.4 20.5 1.0
O C:THR633 4.5 24.8 1.0
CD2 C:HIS525 4.6 26.6 1.0
NE2 C:HIS563 4.7 23.8 1.0
CB C:THR633 4.7 23.6 1.0
NE2 C:HIS525 4.7 26.7 1.0
CA C:ASP564 4.8 21.4 1.0
CG C:GLU592 4.8 23.9 1.0
CD C:GLU592 4.9 25.4 1.0

Magnesium binding site 4 out of 4 in 5sk5

Go back to Magnesium Binding Sites List in 5sk5
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-4-(Morpholine-4-Carbonyl)-N-(2-Phenylimidazo[1,2-A]Pyridin-7- Yl)Pyrazole-3-Carboxamide, Space Group H3


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 2- Methyl-4-(Morpholine-4-Carbonyl)-N-(2-Phenylimidazo[1,2-A]Pyridin-7- Yl)Pyrazole-3-Carboxamide, Space Group H3 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:31.8
occ:1.00
 O D:HOH910 2.1 24.9 1.0
O D:HOH977 2.1 24.8 1.0
O D:HOH978 2.1 30.3 1.0
OD1 D:ASP564 2.2 29.4 1.0
O D:HOH927 2.2 31.8 1.0
O D:HOH940 2.2 28.3 1.0
CG D:ASP564 3.2 27.5 1.0
OD2 D:ASP564 3.5 29.3 1.0
ZN D:ZN801 3.8 33.0 1.0
O D:HOH976 4.0 34.2 1.0
OE2 D:GLU592 4.1 32.8 1.0
NE2 D:HIS595 4.1 33.3 1.0
O D:HOH984 4.1 33.4 1.0
OG1 D:THR633 4.2 31.0 1.0
CD2 D:HIS567 4.3 32.8 1.0
CD2 D:HIS563 4.3 26.3 1.0
OD2 D:ASP674 4.3 32.3 1.0
CD2 D:HIS595 4.3 34.0 1.0
O D:HIS563 4.4 29.0 1.0
CB D:ASP564 4.5 28.8 1.0
NE2 D:HIS567 4.5 32.8 1.0
O D:THR633 4.5 33.2 1.0
CD2 D:HIS525 4.6 33.1 1.0
CB D:THR633 4.6 32.3 1.0
NE2 D:HIS525 4.7 33.8 1.0
NE2 D:HIS563 4.7 24.5 1.0
CA D:ASP564 4.8 28.7 1.0
CG D:GLU592 4.8 34.4 1.0
CD D:GLU592 4.9 33.8 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 04:30:22 2024

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