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Magnesium in PDB 5sg9: Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- [(E)-2-(4-Methyl-6-Pyrrolidin-1-Ylpyrimidin-2-Yl)Ethenyl]Quinoline

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- [(E)-2-(4-Methyl-6-Pyrrolidin-1-Ylpyrimidin-2-Yl)Ethenyl]Quinoline

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- [(E)-2-(4-Methyl-6-Pyrrolidin-1-Ylpyrimidin-2-Yl)Ethenyl]Quinoline:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- [(E)-2-(4-Methyl-6-Pyrrolidin-1-Ylpyrimidin-2-Yl)Ethenyl]Quinoline, PDB code: 5sg9 was solved by C.Joseph, J.Benz, A.Flohr, W.Neidhart, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.58 / 2.13
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.064, 135.064, 234.822, 90, 90, 120
R / Rfree (%) 17.6 / 20.3

Other elements in 5sg9:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- [(E)-2-(4-Methyl-6-Pyrrolidin-1-Ylpyrimidin-2-Yl)Ethenyl]Quinoline 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- [(E)-2-(4-Methyl-6-Pyrrolidin-1-Ylpyrimidin-2-Yl)Ethenyl]Quinoline (pdb code 5sg9). 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- [(E)-2-(4-Methyl-6-Pyrrolidin-1-Ylpyrimidin-2-Yl)Ethenyl]Quinoline, PDB code: 5sg9:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5sg9

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Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- [(E)-2-(4-Methyl-6-Pyrrolidin-1-Ylpyrimidin-2-Yl)Ethenyl]Quinoline


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- [(E)-2-(4-Methyl-6-Pyrrolidin-1-Ylpyrimidin-2-Yl)Ethenyl]Quinoline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:29.0
occ:1.00
 O A:HOH1004 1.9 26.6 1.0
O A:HOH906 2.0 28.7 1.0
O A:HOH941 2.0 31.0 1.0
O A:HOH907 2.1 31.6 1.0
OD1 A:ASP564 2.1 29.1 1.0
O A:HOH946 2.2 30.3 1.0
CG A:ASP564 3.1 30.4 1.0
OD2 A:ASP564 3.5 31.8 1.0
ZN A:ZN801 3.8 35.1 1.0
OE2 A:GLU592 3.9 36.4 1.0
NE2 A:HIS595 4.0 33.8 1.0
O A:HOH978 4.1 33.3 1.0
O A:HOH970 4.1 36.9 1.0
CD2 A:HIS595 4.2 32.6 1.0
CD2 A:HIS567 4.3 35.8 1.0
OD2 A:ASP674 4.3 43.1 1.0
O A:HIS563 4.3 32.8 1.0
CD2 A:HIS563 4.3 31.7 1.0
OG1 A:THR633 4.4 31.8 1.0
O A:THR633 4.4 36.8 1.0
CB A:ASP564 4.5 31.0 1.0
NE2 A:HIS567 4.5 35.0 1.0
CG A:GLU592 4.7 35.1 1.0
CD A:GLU592 4.7 35.5 1.0
CD2 A:HIS525 4.7 34.4 1.0
NE2 A:HIS563 4.7 31.6 1.0
NE2 A:HIS525 4.8 36.0 1.0
CB A:THR633 4.8 31.9 1.0
CA A:ASP564 4.8 31.9 1.0

Magnesium binding site 2 out of 4 in 5sg9

Go back to Magnesium Binding Sites List in 5sg9
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- [(E)-2-(4-Methyl-6-Pyrrolidin-1-Ylpyrimidin-2-Yl)Ethenyl]Quinoline


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- [(E)-2-(4-Methyl-6-Pyrrolidin-1-Ylpyrimidin-2-Yl)Ethenyl]Quinoline within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:26.6
occ:1.00
 O B:HOH946 1.9 34.6 1.0
O B:HOH911 2.0 26.1 1.0
O B:HOH1004 2.1 30.0 1.0
O B:HOH913 2.1 24.4 1.0
OD1 B:ASP564 2.1 27.1 1.0
O B:HOH982 2.2 28.2 1.0
CG B:ASP564 3.1 26.0 1.0
OD2 B:ASP564 3.4 25.0 1.0
O B:HOH1016 3.7 48.7 1.0
ZN B:ZN801 3.8 32.9 1.0
O B:HOH987 4.0 39.9 1.0
OE2 B:GLU592 4.0 32.6 1.0
NE2 B:HIS595 4.1 28.4 1.0
OG1 B:THR633 4.2 27.8 1.0
CD2 B:HIS563 4.2 28.6 1.0
CD2 B:HIS595 4.2 30.5 1.0
O B:HIS563 4.3 32.0 1.0
CD2 B:HIS567 4.3 32.2 1.0
O B:HOH945 4.3 37.4 1.0
OD2 B:ASP674 4.3 32.1 1.0
NE2 B:HIS567 4.4 31.3 1.0
O B:THR633 4.4 31.3 1.0
CB B:ASP564 4.5 27.3 1.0
NE2 B:HIS563 4.6 29.8 1.0
CB B:THR633 4.6 30.4 1.0
CD2 B:HIS525 4.7 30.1 1.0
NE2 B:HIS525 4.8 31.1 1.0
CG B:GLU592 4.8 31.0 1.0
CA B:ASP564 4.8 28.5 1.0
CD B:GLU592 4.8 30.7 1.0

Magnesium binding site 3 out of 4 in 5sg9

Go back to Magnesium Binding Sites List in 5sg9
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- [(E)-2-(4-Methyl-6-Pyrrolidin-1-Ylpyrimidin-2-Yl)Ethenyl]Quinoline


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- [(E)-2-(4-Methyl-6-Pyrrolidin-1-Ylpyrimidin-2-Yl)Ethenyl]Quinoline within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:33.1
occ:1.00
 O C:HOH948 2.0 37.0 1.0
O C:HOH970 2.0 35.3 1.0
O C:HOH949 2.0 24.7 1.0
OD1 C:ASP564 2.1 31.1 1.0
O C:HOH965 2.1 27.1 1.0
O C:HOH1003 2.2 36.6 1.0
CG C:ASP564 3.1 30.6 1.0
OD2 C:ASP564 3.4 30.2 1.0
O C:HOH1018 3.8 49.9 1.0
ZN C:ZN801 3.9 35.2 1.0
NE2 C:HIS595 3.9 31.3 1.0
OE2 C:GLU592 3.9 34.3 1.0
O C:HOH981 4.0 47.5 1.0
CD2 C:HIS595 4.2 32.1 1.0
OG1 C:THR633 4.2 34.4 1.0
O C:HIS563 4.3 30.8 1.0
CD2 C:HIS567 4.3 34.8 1.0
CD2 C:HIS563 4.3 27.5 1.0
CB C:ASP564 4.4 29.8 1.0
O C:THR633 4.4 32.4 1.0
NE2 C:HIS567 4.5 33.5 1.0
OD2 C:ASP674 4.5 38.5 1.0
O C:HOH985 4.6 37.9 1.0
CB C:THR633 4.6 33.9 1.0
CG C:GLU592 4.7 35.3 1.0
NE2 C:HIS563 4.7 29.9 1.0
CD2 C:HIS525 4.8 33.0 1.0
CA C:ASP564 4.8 30.0 1.0
CD C:GLU592 4.8 34.7 1.0
NE2 C:HIS525 4.8 32.6 1.0

Magnesium binding site 4 out of 4 in 5sg9

Go back to Magnesium Binding Sites List in 5sg9
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- [(E)-2-(4-Methyl-6-Pyrrolidin-1-Ylpyrimidin-2-Yl)Ethenyl]Quinoline


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- [(E)-2-(4-Methyl-6-Pyrrolidin-1-Ylpyrimidin-2-Yl)Ethenyl]Quinoline within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:39.1
occ:1.00
 O D:HOH971 2.0 36.1 1.0
O D:HOH916 2.0 39.4 1.0
O D:HOH968 2.0 36.0 1.0
OD1 D:ASP564 2.1 37.2 1.0
O D:HOH910 2.2 35.3 1.0
O D:HOH925 2.3 28.8 1.0
CG D:ASP564 3.1 34.5 1.0
OD2 D:ASP564 3.4 36.4 1.0
ZN D:ZN801 3.8 42.1 1.0
O D:HOH964 4.0 42.1 1.0
NE2 D:HIS595 4.0 38.5 1.0
OE2 D:GLU592 4.0 40.3 1.0
O D:HOH972 4.1 47.9 1.0
CD2 D:HIS567 4.1 42.3 1.0
OG1 D:THR633 4.2 38.0 1.0
CD2 D:HIS595 4.2 38.6 1.0
NE2 D:HIS567 4.3 44.5 1.0
O D:HIS563 4.4 34.9 1.0
CD2 D:HIS563 4.4 35.8 1.0
OD2 D:ASP674 4.4 41.8 1.0
CB D:ASP564 4.4 34.7 1.0
O D:THR633 4.5 42.4 1.0
CD2 D:HIS525 4.6 39.2 1.0
NE2 D:HIS525 4.7 44.4 1.0
CB D:THR633 4.7 39.5 1.0
NE2 D:HIS563 4.7 33.0 1.0
CA D:ASP564 4.8 35.3 1.0
CD D:GLU592 4.9 39.3 1.0
CG D:GLU592 5.0 39.1 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 03:43:45 2024

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