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Magnesium in PDB 5sh1: Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole, PDB code: 5sh1 was solved by C.Joseph, J.Benz, A.Flohr, A.Binggeli, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.75 / 2.20
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.514, 135.514, 235.734, 90, 90, 120
R / Rfree (%) 18.6 / 23.1

Other elements in 5sh1:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole 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 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole (pdb code 5sh1). 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 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole, PDB code: 5sh1:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5sh1

Go back to Magnesium Binding Sites List in 5sh1
Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole


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 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:22.1
occ:1.00
 O A:HOH1009 1.8 20.8 1.0
O A:HOH945 2.0 18.5 1.0
O A:HOH954 2.0 21.3 1.0
OD1 A:ASP564 2.0 22.2 1.0
O A:HOH958 2.1 17.5 1.0
O A:HOH966 2.1 24.1 1.0
CG A:ASP564 3.0 21.3 1.0
OD2 A:ASP564 3.4 22.6 1.0
O A:HOH1025 3.7 46.5 1.0
ZN A:ZN801 3.8 25.4 1.0
O A:HOH993 3.9 23.9 1.0
OE2 A:GLU592 4.0 25.7 1.0
NE2 A:HIS595 4.1 22.7 1.0
OG1 A:THR633 4.3 20.8 1.0
CD2 A:HIS563 4.3 20.6 1.0
CD2 A:HIS567 4.3 24.2 1.0
CD2 A:HIS595 4.4 22.2 1.0
CB A:ASP564 4.4 20.8 1.0
O A:HOH1004 4.4 32.5 1.0
O A:HIS563 4.4 21.5 1.0
OD2 A:ASP674 4.4 32.2 1.0
O A:THR633 4.5 27.2 1.0
NE2 A:HIS567 4.5 25.1 1.0
NE2 A:HIS563 4.6 21.0 1.0
CD2 A:HIS525 4.6 26.9 1.0
NE2 A:HIS525 4.7 25.5 1.0
CB A:THR633 4.8 21.3 1.0
CA A:ASP564 4.8 21.4 1.0
CD A:GLU592 4.8 26.3 1.0
CG A:GLU592 4.9 24.2 1.0
O A:HOH1007 4.9 29.0 1.0

Magnesium binding site 2 out of 4 in 5sh1

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Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole


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 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:16.0
occ:1.00
 O B:HOH925 1.9 18.3 1.0
O B:HOH944 2.0 13.8 1.0
O B:HOH996 2.0 18.6 1.0
O B:HOH928 2.0 14.3 1.0
OD1 B:ASP564 2.1 20.3 1.0
O B:HOH977 2.1 15.6 1.0
CG B:ASP564 3.1 20.6 1.0
OD2 B:ASP564 3.4 21.3 1.0
ZN B:ZN801 3.8 24.7 1.0
O B:HOH989 3.9 24.9 1.0
OE2 B:GLU592 4.0 24.8 1.0
NE2 B:HIS595 4.1 23.3 1.0
CD2 B:HIS563 4.2 19.3 1.0
O B:HOH983 4.2 22.7 1.0
CD2 B:HIS567 4.3 21.5 1.0
OG1 B:THR633 4.3 19.9 1.0
OD2 B:ASP674 4.4 23.1 1.0
CD2 B:HIS595 4.4 24.2 1.0
O B:HIS563 4.4 22.6 1.0
CB B:ASP564 4.4 20.5 1.0
NE2 B:HIS567 4.4 19.8 1.0
NE2 B:HIS563 4.5 17.5 1.0
CD2 B:HIS525 4.5 24.1 1.0
O B:THR633 4.6 23.7 1.0
NE2 B:HIS525 4.6 25.5 1.0
CB B:THR633 4.8 21.1 1.0
CG B:GLU592 4.8 22.7 1.0
CA B:ASP564 4.8 20.5 1.0
CD B:GLU592 4.8 24.4 1.0

Magnesium binding site 3 out of 4 in 5sh1

Go back to Magnesium Binding Sites List in 5sh1
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole


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 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:22.4
occ:1.00
 O C:HOH926 2.0 21.3 1.0
OD1 C:ASP564 2.0 22.7 1.0
O C:HOH1033 2.0 22.1 1.0
O C:HOH975 2.0 17.4 1.0
O C:HOH939 2.1 17.9 1.0
O C:HOH944 2.2 19.2 1.0
CG C:ASP564 3.1 21.3 1.0
OD2 C:ASP564 3.4 22.8 1.0
ZN C:ZN801 3.8 27.8 1.0
O C:HOH1001 3.9 25.5 1.0
NE2 C:HIS595 4.0 23.6 1.0
O C:HOH1002 4.0 50.5 1.0
OE2 C:GLU592 4.1 27.9 1.0
CD2 C:HIS567 4.1 23.3 1.0
CD2 C:HIS563 4.2 21.2 1.0
NE2 C:HIS567 4.3 22.7 1.0
O C:HIS563 4.3 19.8 1.0
CD2 C:HIS595 4.3 23.2 1.0
OG1 C:THR633 4.3 25.7 1.0
CB C:ASP564 4.4 19.9 1.0
OD2 C:ASP674 4.4 26.0 1.0
O C:HOH1017 4.5 30.3 1.0
O C:THR633 4.6 25.3 1.0
NE2 C:HIS563 4.6 21.3 1.0
CD2 C:HIS525 4.7 27.8 1.0
CA C:ASP564 4.7 21.0 1.0
CB C:THR633 4.8 25.7 1.0
NE2 C:HIS525 4.8 27.6 1.0
CG C:GLU592 4.8 24.5 1.0
CD C:GLU592 4.9 26.2 1.0

Magnesium binding site 4 out of 4 in 5sh1

Go back to Magnesium Binding Sites List in 5sh1
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole


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 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:32.3
occ:1.00
 O D:HOH976 2.0 22.6 1.0
O D:HOH963 2.0 34.0 1.0
O D:HOH932 2.1 31.6 1.0
O D:HOH948 2.1 23.9 1.0
OD1 D:ASP564 2.1 29.6 1.0
O D:HOH938 2.2 31.1 1.0
CG D:ASP564 3.2 29.6 1.0
OD2 D:ASP564 3.5 32.4 1.0
O D:HOH970 3.8 35.1 1.0
OE2 D:GLU592 3.9 37.1 1.0
O D:HOH957 3.9 32.0 1.0
ZN D:ZN801 3.9 35.7 1.0
NE2 D:HIS595 4.0 33.2 1.0
CD2 D:HIS567 4.1 38.5 1.0
CD2 D:HIS595 4.3 34.2 1.0
NE2 D:HIS567 4.3 35.4 1.0
CD2 D:HIS563 4.4 26.9 1.0
OG1 D:THR633 4.5 28.3 1.0
O D:HIS563 4.5 32.6 1.0
CD2 D:HIS525 4.5 35.8 1.0
CB D:ASP564 4.5 30.3 1.0
NE2 D:HIS525 4.6 39.0 1.0
O D:THR633 4.6 34.4 1.0
OD2 D:ASP674 4.6 35.2 1.0
CD D:GLU592 4.8 37.4 1.0
NE2 D:HIS563 4.8 25.6 1.0
CA D:ASP564 4.8 30.3 1.0
O D:HOH983 4.8 39.1 1.0
CG D:GLU592 4.9 37.0 1.0
CB D:THR633 5.0 30.1 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 03:54:37 2024

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