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Magnesium in PDB 5sk2: Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-1,3-Oxazole

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

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

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-1,3-Oxazole, PDB code: 5sk2 was solved by C.Joseph, J.Benz, A.Flohr, K.Groebke-Zbinden, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.53 / 2.14
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.335, 135.335, 235.407, 90, 90, 120
R / Rfree (%) 17.9 / 22.9

Other elements in 5sk2:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-1,3-Oxazole also contains other interesting chemical elements:

Fluorine (F) 4 atoms
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-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-1,3-Oxazole (pdb code 5sk2). 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-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-1,3-Oxazole, PDB code: 5sk2:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5sk2

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Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-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 2-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-1,3-Oxazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:30.6
occ:1.00
 O A:HOH954 1.9 27.0 1.0
O A:HOH976 2.0 28.7 1.0
O A:HOH934 2.0 27.7 1.0
OD1 A:ASP564 2.1 32.6 1.0
O A:HOH945 2.1 28.9 1.0
O A:HOH915 2.2 27.7 1.0
CG A:ASP564 3.0 32.8 1.0
OD2 A:ASP564 3.3 34.1 1.0
ZN A:ZN801 3.8 36.6 1.0
OE2 A:GLU592 4.0 39.3 1.0
NE2 A:HIS595 4.1 28.3 1.0
O A:HOH978 4.1 35.0 1.0
OG1 A:THR633 4.2 32.4 1.0
O A:HOH963 4.2 37.2 1.0
CD2 A:HIS563 4.3 27.3 1.0
CD2 A:HIS567 4.3 39.4 1.0
CD2 A:HIS595 4.3 30.2 1.0
O A:HIS563 4.4 31.3 1.0
CB A:ASP564 4.4 29.8 1.0
NE2 A:HIS567 4.5 37.1 1.0
O A:THR633 4.5 34.0 1.0
OD2 A:ASP674 4.5 40.1 1.0
CD2 A:HIS525 4.5 34.1 1.0
NE2 A:HIS563 4.7 30.1 1.0
CB A:THR633 4.7 31.4 1.0
NE2 A:HIS525 4.7 36.6 1.0
CA A:ASP564 4.8 33.5 1.0
CG A:GLU592 4.8 31.5 1.0
CD A:GLU592 4.9 35.5 1.0

Magnesium binding site 2 out of 4 in 5sk2

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Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-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 2-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-1,3-Oxazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:29.0
occ:1.00
 O B:HOH947 1.9 22.4 1.0
O B:HOH972 2.0 26.6 1.0
O B:HOH917 2.0 26.2 1.0
O B:HOH916 2.0 25.2 1.0
OD1 B:ASP564 2.1 28.3 1.0
O B:HOH989 2.1 31.7 1.0
CG B:ASP564 3.2 27.2 1.0
OD2 B:ASP564 3.6 27.7 1.0
ZN B:ZN801 3.9 33.7 1.0
OE2 B:GLU592 3.9 32.5 1.0
NE2 B:HIS595 4.0 30.2 1.0
O B:HOH977 4.0 36.4 1.0
OG1 B:THR633 4.2 30.9 1.0
CD2 B:HIS563 4.2 26.3 1.0
O B:HIS563 4.2 30.6 1.0
CD2 B:HIS595 4.2 32.8 1.0
CD2 B:HIS567 4.2 31.6 1.0
O B:HOH931 4.3 35.4 1.0
NE2 B:HIS567 4.4 31.2 1.0
OD2 B:ASP674 4.4 30.7 1.0
CB B:ASP564 4.5 25.0 1.0
O B:THR633 4.5 31.4 1.0
NE2 B:HIS563 4.5 26.2 1.0
CB B:THR633 4.6 32.9 1.0
CD2 B:HIS525 4.7 33.5 1.0
CA B:ASP564 4.7 27.0 1.0
CD B:GLU592 4.7 33.5 1.0
CG B:GLU592 4.7 34.7 1.0
NE2 B:HIS525 4.8 34.7 1.0

Magnesium binding site 3 out of 4 in 5sk2

Go back to Magnesium Binding Sites List in 5sk2
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-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 2-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-1,3-Oxazole within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:28.3
occ:1.00
 O C:HOH975 2.0 27.4 1.0
OD1 C:ASP564 2.0 28.8 1.0
O C:HOH929 2.0 29.0 1.0
O C:HOH944 2.1 29.1 1.0
O C:HOH998 2.2 27.9 1.0
O C:HOH919 2.2 23.6 1.0
CG C:ASP564 3.1 32.1 1.0
OD2 C:ASP564 3.5 30.8 1.0
ZN C:ZN801 3.9 36.1 1.0
NE2 C:HIS595 4.0 36.5 1.0
OE2 C:GLU592 4.0 32.2 1.0
O C:HOH971 4.1 39.3 1.0
OG1 C:THR633 4.1 31.3 1.0
CD2 C:HIS567 4.2 32.3 1.0
O C:HOH937 4.2 36.1 1.0
CD2 C:HIS563 4.3 27.8 1.0
CD2 C:HIS595 4.3 32.7 1.0
NE2 C:HIS567 4.3 29.3 1.0
O C:HIS563 4.4 27.5 1.0
CB C:ASP564 4.4 28.2 1.0
OD2 C:ASP674 4.4 34.0 1.0
O C:THR633 4.6 28.7 1.0
CB C:THR633 4.7 30.0 1.0
CG C:GLU592 4.7 30.7 1.0
CA C:ASP564 4.7 30.4 1.0
CD2 C:HIS525 4.7 35.2 1.0
NE2 C:HIS563 4.8 28.9 1.0
NE2 C:HIS525 4.8 33.3 1.0
CD C:GLU592 4.8 35.2 1.0

Magnesium binding site 4 out of 4 in 5sk2

Go back to Magnesium Binding Sites List in 5sk2
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-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 2-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-1,3-Oxazole within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:38.6
occ:1.00
 OD1 D:ASP564 2.0 42.1 1.0
O D:HOH920 2.1 40.6 1.0
O D:HOH946 2.1 36.0 1.0
O D:HOH941 2.1 31.3 1.0
O D:HOH938 2.2 34.8 1.0
O D:HOH925 2.2 30.3 1.0
CG D:ASP564 3.0 42.9 1.0
OD2 D:ASP564 3.3 49.7 1.0
ZN D:ZN801 3.7 43.7 1.0
O D:HOH955 3.8 42.2 1.0
NE2 D:HIS595 4.0 39.4 1.0
O D:HOH953 4.1 49.4 1.0
OE2 D:GLU592 4.1 44.3 1.0
OG1 D:THR633 4.2 39.7 1.0
CD2 D:HIS563 4.2 37.8 1.0
CD2 D:HIS567 4.3 40.4 1.0
CB D:ASP564 4.3 41.1 1.0
O D:HIS563 4.4 35.5 1.0
CD2 D:HIS595 4.4 38.9 1.0
O D:THR633 4.5 44.3 1.0
CD2 D:HIS525 4.5 41.2 1.0
NE2 D:HIS525 4.6 45.2 1.0
OD2 D:ASP674 4.6 39.4 1.0
NE2 D:HIS567 4.6 44.2 1.0
NE2 D:HIS563 4.6 35.4 1.0
CB D:THR633 4.7 41.7 1.0
CA D:ASP564 4.7 36.1 1.0
CG D:GLU592 5.0 41.7 1.0
O D:HOH960 5.0 45.4 1.0
CD D:GLU592 5.0 45.6 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 04:30:02 2024

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