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Magnesium in PDB 5sg0: Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-[2- (5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)Ethyl]-3-(2-Phenylpyrazol-3-Yl) Imidazolidin-2-One

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-[2- (5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)Ethyl]-3-(2-Phenylpyrazol-3-Yl) Imidazolidin-2-One

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-[2- (5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)Ethyl]-3-(2-Phenylpyrazol-3-Yl) Imidazolidin-2-One:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-[2- (5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)Ethyl]-3-(2-Phenylpyrazol-3-Yl) Imidazolidin-2-One, PDB code: 5sg0 was solved by C.Joseph, J.Benz, A.Flohr, M.Koerner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.57 / 2.06
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.456, 135.456, 235.611, 90, 90, 120
R / Rfree (%) 18.9 / 22.3

Other elements in 5sg0:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-[2- (5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)Ethyl]-3-(2-Phenylpyrazol-3-Yl) Imidazolidin-2-One 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 1-[2- (5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)Ethyl]-3-(2-Phenylpyrazol-3-Yl) Imidazolidin-2-One (pdb code 5sg0). 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 1-[2- (5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)Ethyl]-3-(2-Phenylpyrazol-3-Yl) Imidazolidin-2-One, PDB code: 5sg0:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5sg0

Go back to Magnesium Binding Sites List in 5sg0
Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-[2- (5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)Ethyl]-3-(2-Phenylpyrazol-3-Yl) Imidazolidin-2-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 1-[2- (5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)Ethyl]-3-(2-Phenylpyrazol-3-Yl) Imidazolidin-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:20.2
occ:1.00
 O A:HOH1024 2.0 20.0 1.0
O A:HOH969 2.0 21.2 1.0
O A:HOH928 2.0 18.8 1.0
OD1 A:ASP564 2.0 20.8 1.0
O A:HOH958 2.1 20.5 1.0
O A:HOH944 2.1 18.5 1.0
CG A:ASP564 3.1 22.3 1.0
OD2 A:ASP564 3.5 23.6 1.0
O A:HOH1008 3.6 46.3 1.0
ZN A:ZN801 3.8 27.0 1.0
OE2 A:GLU592 3.9 24.9 1.0
O A:HOH993 4.1 21.6 1.0
NE2 A:HIS595 4.1 23.3 1.0
O A:HOH984 4.2 23.3 1.0
CD2 A:HIS567 4.3 23.4 1.0
OG1 A:THR633 4.3 23.1 1.0
CD2 A:HIS595 4.3 22.2 1.0
CD2 A:HIS563 4.3 20.4 1.0
O A:THR633 4.4 24.2 1.0
O A:HIS563 4.4 21.8 1.0
CB A:ASP564 4.4 21.8 1.0
NE2 A:HIS567 4.4 22.7 1.0
OD2 A:ASP674 4.5 27.2 1.0
CD2 A:HIS525 4.6 23.8 1.0
NE2 A:HIS525 4.7 22.9 1.0
NE2 A:HIS563 4.7 20.1 1.0
CB A:THR633 4.8 23.2 1.0
CD A:GLU592 4.8 25.1 1.0
CG A:GLU592 4.8 24.6 1.0
CA A:ASP564 4.8 22.2 1.0
O A:HOH1028 4.9 26.4 1.0

Magnesium binding site 2 out of 4 in 5sg0

Go back to Magnesium Binding Sites List in 5sg0
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-[2- (5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)Ethyl]-3-(2-Phenylpyrazol-3-Yl) Imidazolidin-2-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 1-[2- (5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)Ethyl]-3-(2-Phenylpyrazol-3-Yl) Imidazolidin-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:17.8
occ:1.00
 O B:HOH955 1.9 19.8 1.0
O B:HOH936 2.0 15.8 1.0
O B:HOH949 2.0 18.0 1.0
O B:HOH1005 2.1 17.9 1.0
OD1 B:ASP564 2.1 20.6 1.0
O B:HOH1007 2.1 18.4 1.0
CG B:ASP564 3.1 21.0 1.0
OD2 B:ASP564 3.5 20.8 1.0
ZN B:ZN801 3.8 27.3 1.0
O B:HOH1003 3.8 40.4 1.0
O B:HOH1013 4.0 22.5 1.0
OE2 B:GLU592 4.1 23.7 1.0
NE2 B:HIS595 4.1 22.7 1.0
OG1 B:THR633 4.2 20.9 1.0
CD2 B:HIS563 4.2 20.2 1.0
O B:HOH999 4.2 26.1 1.0
O B:HIS563 4.3 24.5 1.0
OD2 B:ASP674 4.3 23.4 1.0
CD2 B:HIS595 4.4 23.6 1.0
CD2 B:HIS567 4.4 22.6 1.0
O B:THR633 4.4 22.8 1.0
CB B:ASP564 4.4 20.0 1.0
NE2 B:HIS567 4.5 23.5 1.0
CD2 B:HIS525 4.6 21.9 1.0
CB B:THR633 4.6 22.2 1.0
NE2 B:HIS563 4.6 18.7 1.0
NE2 B:HIS525 4.6 21.9 1.0
CA B:ASP564 4.8 19.9 1.0
CG B:GLU592 4.8 23.3 1.0
CD B:GLU592 4.9 22.5 1.0

Magnesium binding site 3 out of 4 in 5sg0

Go back to Magnesium Binding Sites List in 5sg0
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-[2- (5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)Ethyl]-3-(2-Phenylpyrazol-3-Yl) Imidazolidin-2-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 1-[2- (5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)Ethyl]-3-(2-Phenylpyrazol-3-Yl) Imidazolidin-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:21.0
occ:1.00
 O C:HOH1001 2.0 20.1 1.0
O C:HOH922 2.0 26.2 1.0
OD1 C:ASP564 2.1 20.3 1.0
O C:HOH970 2.1 19.5 1.0
O C:HOH1031 2.1 19.1 1.0
O C:HOH948 2.2 19.2 1.0
CG C:ASP564 3.1 20.2 1.0
OD2 C:ASP564 3.4 18.9 1.0
ZN C:ZN801 3.8 27.1 1.0
O C:HOH1024 4.0 25.9 1.0
O C:HOH1034 4.0 54.6 1.0
NE2 C:HIS595 4.0 21.1 1.0
OE2 C:GLU592 4.1 27.4 1.0
O C:HOH995 4.2 26.7 1.0
CD2 C:HIS567 4.2 24.9 1.0
OG1 C:THR633 4.3 24.1 1.0
O C:HIS563 4.3 22.0 1.0
CD2 C:HIS563 4.3 21.6 1.0
NE2 C:HIS567 4.3 24.5 1.0
CD2 C:HIS595 4.3 21.6 1.0
OD2 C:ASP674 4.4 22.9 1.0
CB C:ASP564 4.4 20.3 1.0
O C:THR633 4.5 22.5 1.0
NE2 C:HIS525 4.6 28.8 1.0
CD2 C:HIS525 4.6 27.2 1.0
CA C:ASP564 4.8 21.0 1.0
NE2 C:HIS563 4.8 22.0 1.0
CB C:THR633 4.8 23.2 1.0
CG C:GLU592 4.8 24.4 1.0
CD C:GLU592 4.9 24.5 1.0

Magnesium binding site 4 out of 4 in 5sg0

Go back to Magnesium Binding Sites List in 5sg0
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-[2- (5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)Ethyl]-3-(2-Phenylpyrazol-3-Yl) Imidazolidin-2-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 1-[2- (5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)Ethyl]-3-(2-Phenylpyrazol-3-Yl) Imidazolidin-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:28.5
occ:1.00
 O D:HOH972 2.0 25.3 1.0
O D:HOH929 2.1 18.2 1.0
O D:HOH984 2.1 29.6 1.0
O D:HOH932 2.1 30.4 1.0
O D:HOH914 2.1 28.1 1.0
OD1 D:ASP564 2.3 29.9 1.0
CG D:ASP564 3.2 28.9 1.0
OD2 D:ASP564 3.5 30.7 1.0
O D:HOH971 3.8 34.0 1.0
ZN D:ZN801 3.8 35.3 1.0
OE2 D:GLU592 4.0 31.1 1.0
NE2 D:HIS595 4.2 33.7 1.0
O D:HOH990 4.2 31.1 1.0
OG1 D:THR633 4.2 32.8 1.0
OD2 D:ASP674 4.3 31.7 1.0
CD2 D:HIS563 4.3 28.2 1.0
O D:THR633 4.3 35.4 1.0
CD2 D:HIS595 4.4 32.5 1.0
CD2 D:HIS567 4.4 36.4 1.0
O D:HIS563 4.4 25.1 1.0
CB D:ASP564 4.6 28.2 1.0
NE2 D:HIS567 4.6 36.4 1.0
CB D:THR633 4.6 32.6 1.0
NE2 D:HIS525 4.7 34.4 1.0
CD2 D:HIS525 4.7 33.5 1.0
NE2 D:HIS563 4.7 26.7 1.0
CG D:GLU592 4.8 32.4 1.0
CD D:GLU592 4.8 33.7 1.0
O D:HOH998 4.9 33.6 1.0
C D:THR633 5.0 31.9 1.0
CA D:ASP564 5.0 28.3 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 03:40:50 2024

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